5-methoxy-N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 761554
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(CCCC1OCCC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C19H26N2O3/c1-20(10-4-6-15-7-5-11-24-15)19(22)18-13-14-12-16(23-3)8-9-17(14)21(18)2/h8-9,12-13,15H,4-7,10-11H2,1-3H3
• InChIKey: QSBGAJIFAZNPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,1-dimethyl-N-[3-(oxolan-2-yl)propyl]indole-2-carboxamide
• 别名: 5-methoxy-N,1-dimethyl-N-[3-(tetrahydro-2-furanyl)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3519175
• LogD (pH = 7.4): 2.3519175
• Log P: 2.3519175
• 摩尔折射率: 95.0184 cm^3
• 极化性: 37.342785 Å^3
• 极化表面积: 43.7 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: 0
• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6