N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 732456
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-25-20-12-11-18(27-2)13-17(20)14-21(25)23(26)24-19-9-6-10-22(19)28-15-16-7-4-3-5-8-16/h3-5,7-8,11-14,19,22H,6,9-10,15H2,1-2H3,(H,24,26)/t19-,22-/m1/s1
• InChIKey: SMHYNXURTZEGHR-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.040516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.779728
• LogD (pH = 7.4): 3.779728
• Log P: 3.779728
• 摩尔折射率: 109.4955 cm^3
• 极化性: 43.261738 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.85
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6