N-methyl-2-(1H-pyrrol-1-yl)-N-(quinolin-4-ylmethyl)propanamide

• ChemBase编号: 395911
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: C(=O)(N(Cc1c2c(ncc1)cccc2)C)C(n1cccc1)C
• Canonical SMILES: O=C(C(n1cccc1)C)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C18H19N3O/c1-14(21-11-5-6-12-21)18(22)20(2)13-15-9-10-19-17-8-4-3-7-16(15)17/h3-12,14H,13H2,1-2H3
• InChIKey: OVTDZYWHAYALHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1H-pyrrol-1-yl)-N-(quinolin-4-ylmethyl)propanamide
• IUPAC传统名: N-methyl-2-(pyrrol-1-yl)-N-(quinolin-4-ylmethyl)propanamide
• 别名: N-methyl-2-(1H-pyrrol-1-yl)-N-(quinolin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8144882
• LogD (pH = 7.4): 2.845677
• Log P: 2.8460908
• 摩尔折射率: 86.4415 cm^3
• 极化性: 34.697296 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.25
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4