2-(morpholin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase编号: 471118
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(N2CCOCC2)cccc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccccc2N2CCOCC2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H27N3O2/c1-15-12-18(22-20(13-15)16(2)17(3)25-22)14-24-23(27)19-6-4-5-7-21(19)26-8-10-28-11-9-26/h4-7,12-13,25H,8-11,14H2,1-3H3,(H,24,27)
• InChIKey: UUCLXMWJFQZSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• 别名: 2-morpholin-4-yl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.24994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9867446
• LogD (pH = 7.4): 3.9867449
• Log P: 3.9867449
• 摩尔折射率: 114.4674 cm^3
• 极化性: 43.569607 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.68
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4