5-methoxy-N-[1-(methoxymethyl)cyclopentyl]-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 660694
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C18H24N2O3/c1-12-14-10-13(23-3)6-7-15(14)19-16(12)17(21)20-18(11-22-2)8-4-5-9-18/h6-7,10,19H,4-5,8-9,11H2,1-3H3,(H,20,21)
• InChIKey: NBLHFWVUROQXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[1-(methoxymethyl)cyclopentyl]-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[1-(methoxymethyl)cyclopentyl]-3-methyl-1H-indole-2-carboxamide
• 别名: 5-methoxy-N-[1-(methoxymethyl)cyclopentyl]-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.819293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6535704
• LogD (pH = 7.4): 2.6535704
• Log P: 2.6535704
• 摩尔折射率: 89.8478 cm^3
• 极化性: 35.50358 Å^3
• 极化表面积: 63.35 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.35
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5