3,5-dimethoxy-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 410880
• 分子式: C29H30N2O4S
• 平均质量: 502.6245
• 单一同位素质量: 502.19262845
• SMILES: n1c(c(CN(C(=O)c2cc(cc(c2)OC)OC)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1cc2ccc(cc2nc1c1cccs1)C)CC1CCCO1
• InChI: InChI=1S/C29H30N2O4S/c1-19-8-9-20-13-22(28(30-26(20)12-19)27-7-5-11-36-27)17-31(18-23-6-4-10-35-23)29(32)21-14-24(33-2)16-25(15-21)34-3/h5,7-9,11-16,23H,4,6,10,17-18H2,1-3H3
• InChIKey: SSHGGSXDRGLFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3,5-dimethoxy-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.579269
• LogD (pH = 7.4): 5.580245
• Log P: 5.5802574
• 摩尔折射率: 141.3401 cm^3
• 极化性: 56.80003 Å^3
• 极化表面积: 60.89 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 5.84
• LOG S: -6.52
• 极化表面积: 60.89 Å^2