5-chloro-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 614565
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1C(C(=O)NCCc2nc3c(c(n2)C)CCCC3)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23ClN4O/c1-12-15-4-2-3-5-17(15)25-19(23-12)8-9-22-20(26)18-11-13-10-14(21)6-7-16(13)24-18/h6-7,10,18,24H,2-5,8-9,11H2,1H3,(H,22,26)
• InChIKey: LSVLLJWEPQOVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]indoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5317335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2246542
• LogD (pH = 7.4): 3.225013
• Log P: 3.2250175
• 摩尔折射率: 104.0519 cm^3
• 极化性: 39.065372 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 2.8
• LOG S: -4.29
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4