N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 573416
• 分子式: C29H26N2O4S
• 平均质量: 498.59274
• 单一同位素质量: 498.16132832
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C29H26N2O4S/c1-33-23-5-3-4-19(13-23)28-21(12-18-6-10-24(36-2)15-25(18)30-28)16-31(22-8-9-22)29(32)20-7-11-26-27(14-20)35-17-34-26/h3-7,10-15,22H,8-9,16-17H2,1-2H3
• InChIKey: OLIRKFCBTLREBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.7441974
• LogD (pH = 7.4): 5.7457657
• Log P: 5.7457857
• 摩尔折射率: 140.4281 cm^3
• 极化性: 56.84342 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.2
• LOG S: -4.39
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5