N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)naphthalene-1-carboxamide

• ChemBase编号: 744145
• 分子式: C29H27N3O2S
• 平均质量: 481.60858
• 单一同位素质量: 481.18239812
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1c2c(ccc1)cccc2)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc2c1cccc2)Cc1ccco1)N(C)C
• InChI: InChI=1S/C29H27N3O2S/c1-31(2)28-22(16-21-13-14-24(35-3)17-27(21)30-28)18-32(19-23-10-7-15-34-23)29(33)26-12-6-9-20-8-4-5-11-25(20)26/h4-17H,18-19H2,1-3H3
• InChIKey: AIZMOWYWNKOKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)naphthalene-1-carboxamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.095847
• LogD (pH = 7.4): 6.255792
• Log P: 6.258281
• 摩尔折射率: 144.4184 cm^3
• 极化性: 56.790718 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 5.85
• LOG S: -7.0
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5