3-(carbamoylmethoxy)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]benzamide

• ChemBase编号: 754031
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1cc(OCC(=O)N)ccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C21H23N3O3/c1-3-18-13(2)17-9-14(7-8-19(17)24-18)11-23-21(26)15-5-4-6-16(10-15)27-12-20(22)25/h4-10,24H,3,11-12H2,1-2H3,(H2,22,25)(H,23,26)
• InChIKey: HIZJSQXHZNTZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]benzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]benzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.446104
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6196718
• LogD (pH = 7.4): 2.6196718
• Log P: 2.6196718
• 摩尔折射率: 104.8171 cm^3
• 极化性: 40.726807 Å^3
• 极化表面积: 97.21 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: 3
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 7