N-[3-(4-methoxyphenyl)propyl]-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 534503
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1(c(c(c2c1cccc2)C)C(=O)NCCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C21H24N2O2/c1-15-18-8-4-5-9-19(18)23(2)20(15)21(24)22-14-6-7-16-10-12-17(25-3)13-11-16/h4-5,8-13H,6-7,14H2,1-3H3,(H,22,24)
• InChIKey: HIUKQQXBMKADJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-1,3-dimethylindole-2-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.539995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.103454
• LogD (pH = 7.4): 4.1034546
• Log P: 4.1034546
• 摩尔折射率: 101.3668 cm^3
• 极化性: 39.56435 Å^3
• 极化表面积: 43.26 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: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.91
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6