3-(carbamoylmethoxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase编号: 548455
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H23N3O3/c1-12-7-16(20-18(8-12)13(2)14(3)24-20)10-23-21(26)15-5-4-6-17(9-15)27-11-19(22)25/h4-9,24H,10-11H2,1-3H3,(H2,22,25)(H,23,26)
• InChIKey: PFYJENXIJWYPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.433706
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6105707
• LogD (pH = 7.4): 2.610571
• Log P: 2.610571
• 摩尔折射率: 105.3343 cm^3
• 极化性: 40.6492 Å^3
• 极化表面积: 97.21 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: 3
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6