4-chloro-N-(furan-3-ylmethyl)-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 662488
• 分子式: C16H15ClN2O2
• 平均质量: 302.7555
• 单一同位素质量: 302.08220541
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)c1cc2c(n1C)cccc2Cl)Cc1cocc1
• InChI: InChI=1S/C16H15ClN2O2/c1-18(9-11-6-7-21-10-11)16(20)15-8-12-13(17)4-3-5-14(12)19(15)2/h3-8,10H,9H2,1-2H3
• InChIKey: SJWNUEHOLCDOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(furan-3-ylmethyl)-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-N-(furan-3-ylmethyl)-N,1-dimethylindole-2-carboxamide
• 别名: 4-chloro-N-(3-furylmethyl)-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9824407
• LogD (pH = 7.4): 2.9824407
• Log P: 2.9824407
• 摩尔折射率: 82.7213 cm^3
• 极化性: 32.142296 Å^3
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.05
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 3