N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 517236
• 分子式: C32H37N5O6
• 平均质量: 587.66608
• 单一同位素质量: 587.27438393
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)CCn1nc(cc1)C)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)CC1COc3c(O1)cccc3)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C32H37N5O6/c1-22-10-12-37(34-22)13-11-30(38)36(20-24-21-42-27-6-4-5-7-28(27)43-24)19-23-18-25-26(39-2)8-9-29(40-3)31(25)33-32(23)35-14-16-41-17-15-35/h4-10,12,18,24H,11,13-17,19-21H2,1-3H3
• InChIKey: HDCBXNJULSHHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 3.2906756
• LogD (pH = 7.4): 3.3129966
• Log P: 3.3132882
• 摩尔折射率: 171.946 cm^3
• 极化性: 62.934486 Å^3
• 极化表面积: 100.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 5.24
• LOG S: -5.83
• 极化表面积: 100.41 Å^2
• 可自由旋转的化学键: 8