5-methoxy-1-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 567120
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H25N3O3/c1-21-16-6-5-14(24-2)9-13(16)10-17(21)19(23)20-15-11-25-12-18(15)22-7-3-4-8-22/h5-6,9-10,15,18H,3-4,7-8,11-12H2,1-2H3,(H,20,23)/t15-,18-/m0/s1
• InChIKey: WDRHSGCNTQNACR-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.02154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86068505
• LogD (pH = 7.4): 0.87934506
• Log P: 1.4578058
• 摩尔折射率: 96.332 cm^3
• 极化性: 38.139294 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.39
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4