N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 444799
• 分子式: C32H37N5O4S
• 平均质量: 587.73228
• 单一同位素质量: 587.25662569
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)CC2Oc3c(OC2)cccc3)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)CC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C32H37N5O4S/c1-22-16-23(2)37(34-22)11-10-31(38)36(20-26-21-40-29-6-4-5-7-30(29)41-26)19-25-17-24-8-9-27(42-3)18-28(24)33-32(25)35-12-14-39-15-13-35/h4-9,16-18,26H,10-15,19-21H2,1-3H3
• InChIKey: CGIYRFUCGUKECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.3232155
• LogD (pH = 7.4): 4.454455
• Log P: 4.4564095
• 摩尔折射率: 176.9282 cm^3
• 极化性: 64.53042 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.49
• LOG S: -7.83
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8