N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 683175
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H23N3O2/c1-15-3-2-4-20(25)23(15)12-10-21(26)24(18-6-7-18)14-16-5-8-19-17(13-16)9-11-22-19/h2-5,8-9,11,13,18,22H,6-7,10,12,14H2,1H3
• InChIKey: SBYNDRIAVRXOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.40828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0868158
• LogD (pH = 7.4): 2.0868158
• Log P: 2.0868158
• 摩尔折射率: 104.071 cm^3
• 极化性: 39.95471 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 6