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

• ChemBase编号: 356435
• 分子式: C31H35N5O4S
• 平均质量: 573.7057
• 单一同位素质量: 573.24097563
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CC2Oc3c(OC2)cccc3)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)CC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C31H35N5O4S/c1-22-9-11-36(33-22)12-10-30(37)35(20-25-21-39-28-5-3-4-6-29(28)40-25)19-24-17-23-7-8-26(41-2)18-27(23)32-31(24)34-13-15-38-16-14-34/h3-9,11,17-18,25H,10,12-16,19-21H2,1-2H3
• InChIKey: YUKFLRCTDHYCMB-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-methyl-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-methylpyrazol-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-methyl-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): 4.1256104
• LogD (pH = 7.4): 4.2549186
• Log P: 4.256848
• 摩尔折射率: 171.7785 cm^3
• 极化性: 62.767765 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: 5.22
• LOG S: -6.76
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8