N-cyclopropyl-2,3-dimethoxy-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 333838
• 分子式: C30H30N2O3
• 平均质量: 466.5708
• 单一同位素质量: 466.22564283
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N(Cc1c(nc2c(c1)ccc(c2)C)c1cc(ccc1)C)C1CC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C30H30N2O3/c1-19-7-5-8-22(15-19)28-23(17-21-12-11-20(2)16-26(21)31-28)18-32(24-13-14-24)30(33)25-9-6-10-27(34-3)29(25)35-4/h5-12,15-17,24H,13-14,18H2,1-4H3
• InChIKey: ICLGSUXSCJOTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,3-dimethoxy-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-2,3-dimethoxy-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}benzamide
• 别名: N-cyclopropyl-2,3-dimethoxy-N-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.3517523
• LogD (pH = 7.4): 6.3633566
• Log P: 6.3635063
• 摩尔折射率: 138.4479 cm^3
• 极化性: 55.59853 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.72
• LOG S: -5.88
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5