N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 538492
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CCNC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H24N2O3/c1-15-13-17-5-3-4-6-18(17)23(15)12-10-21(25)22-11-9-16-7-8-20(26-2)19(24)14-16/h3-8,13-14,24H,9-12H2,1-2H3,(H,22,25)
• InChIKey: DOCGTIQARGVUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.900689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1788552
• LogD (pH = 7.4): 3.1775124
• Log P: 3.1788723
• 摩尔折射率: 102.5055 cm^3
• 极化性: 40.436226 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.74
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7