8-chloro-N-[cyclopropyl(pyridin-2-yl)methyl]-N-methylquinoline-2-carboxamide

• ChemBase编号: 477280
• 分子式: C20H18ClN3O
• 平均质量: 351.82942
• 单一同位素质量: 351.11383989
• SMILES: N(C(=O)c1nc2c(Cl)cccc2cc1)(C(C1CC1)c1ncccc1)C
• Canonical SMILES: O=C(N(C(c1ccccn1)C1CC1)C)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H18ClN3O/c1-24(19(14-8-9-14)16-7-2-3-12-22-16)20(25)17-11-10-13-5-4-6-15(21)18(13)23-17/h2-7,10-12,14,19H,8-9H2,1H3
• InChIKey: TVNVPZHADSGFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[cyclopropyl(pyridin-2-yl)methyl]-N-methylquinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-[cyclopropyl(pyridin-2-yl)methyl]-N-methylquinoline-2-carboxamide
• 别名: 8-chloro-N-[cyclopropyl(pyridin-2-yl)methyl]-N-methylquinoline-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9855678
• LogD (pH = 7.4): 3.9994144
• Log P: 3.999594
• 摩尔折射率: 96.9047 cm^3
• 极化性: 38.84304 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.14
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4