N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 686640
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C20H23N3O3/c1-11-8-12(2)17-15(9-11)13(3)18(22-17)19(24)21-10-14-6-7-16(26-14)20(25)23(4)5/h6-9,22H,10H2,1-5H3,(H,21,24)
• InChIKey: UESWNTTXNRVADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-2-furyl}methyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.08479
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6093028
• LogD (pH = 7.4): 2.6093028
• Log P: 2.6093028
• 摩尔折射率: 101.8735 cm^3
• 极化性: 38.47904 Å^3
• 极化表面积: 78.34 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: 2.21
• LOG S: -3.67
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4