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

• ChemBase编号: 848436
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(c(c2)N2CCNC2=O)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H26N4O2/c1-13-9-18(21-19(10-13)15(3)16(4)26-21)12-25-22(28)17-6-5-14(2)20(11-17)27-8-7-24-23(27)29/h5-6,9-11,26H,7-8,12H2,1-4H3,(H,24,29)(H,25,28)
• InChIKey: LCMZYRCPYMNEBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.779656
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4310048
• LogD (pH = 7.4): 3.4310048
• Log P: 3.4310048
• 摩尔折射率: 115.5888 cm^3
• 极化性: 43.976692 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 3.08
• LOG S: -4.68
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4