5-chloro-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 864730
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)C1Nc2c(C1)cc(cc2)Cl
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)C1Cc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-26-13-3-5-15-16(10-13)24-18(23-15)6-7-21-19(25)17-9-11-8-12(20)2-4-14(11)22-17/h2-5,8,10,17,22H,6-7,9H2,1H3,(H,21,25)(H,23,24)
• InChIKey: INIWOUPNYQVUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]indoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744048
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9987311
• LogD (pH = 7.4): 2.3524573
• Log P: 2.3598695
• 摩尔折射率: 100.9277 cm^3
• 极化性: 39.429573 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.62
• LOG S: -4.14
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5