N-(furan-2-ylmethyl)-3,5-dimethyl-N-propyl-1H-indole-2-carboxamide

• ChemBase编号: 415237
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1occc1)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1ccco1
• InChI: InChI=1S/C19H22N2O2/c1-4-9-21(12-15-6-5-10-23-15)19(22)18-14(3)16-11-13(2)7-8-17(16)20-18/h5-8,10-11,20H,4,9,12H2,1-3H3
• InChIKey: JJSZKTGBMJCFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3,5-dimethyl-N-propyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3,5-dimethyl-N-propyl-1H-indole-2-carboxamide
• 别名: N-(2-furylmethyl)-3,5-dimethyl-N-propyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.738488
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.980894
• LogD (pH = 7.4): 3.980894
• Log P: 3.9808943
• 摩尔折射率: 92.2523 cm^3
• 极化性: 35.730553 Å^3
• 极化表面积: 49.24 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.95
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 5