N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)naphthalene-1-carboxamide

• ChemBase编号: 612978
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1c2c(ccc1)cccc2)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccc3c1cccc3)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C30H29N3O4/c1-32(2)29-21(17-25-26(35-3)14-15-27(36-4)28(25)31-29)18-33(19-22-11-8-16-37-22)30(34)24-13-7-10-20-9-5-6-12-23(20)24/h5-17H,18-19H2,1-4H3
• InChIKey: WJMAYQYHRCMMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)naphthalene-1-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.287034
• LogD (pH = 7.4): 5.314361
• Log P: 5.3147216
• 摩尔折射率: 144.5859 cm^3
• 极化性: 56.89763 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.87
• LOG S: -6.0
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5