N-[cyclopropyl(pyridin-2-yl)methyl]-N,2,3,6-tetramethylquinoline-4-carboxamide

• ChemBase编号: 644804
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N(C(C1CC1)c1ncccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(C(c1ccccn1)C1CC1)C)c(c(n2)C)C
• InChI: InChI=1S/C23H25N3O/c1-14-8-11-19-18(13-14)21(15(2)16(3)25-19)23(27)26(4)22(17-9-10-17)20-7-5-6-12-24-20/h5-8,11-13,17,22H,9-10H2,1-4H3
• InChIKey: KRCQPCOVTIUCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,2,3,6-tetramethylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,2,3,6-tetramethylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(2-pyridinyl)methyl]-N,2,3,6-tetramethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.142155
• LogD (pH = 7.4): 4.1675825
• Log P: 4.167912
• 摩尔折射率: 107.1458 cm^3
• 极化性: 42.279266 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: 2.91
• LOG S: -3.01
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4