3-cyclopentaneamido-4-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)benzamide

• ChemBase编号: 691997
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(C(=O)Nc2c1c(ccc2)C)NC(=O)c1cc(NC(=O)C2CCCC2)c(cc1)C
• Canonical SMILES: O=C(c1ccc(c(c1)NC(=O)C1CCCC1)C)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C23H25N3O3/c1-13-10-11-16(12-18(13)25-21(27)15-7-3-4-8-15)22(28)26-20-19-14(2)6-5-9-17(19)24-23(20)29/h5-6,9-12,15,20H,3-4,7-8H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)
• InChIKey: VVJYSFWVUYWSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-4-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)benzamide
• IUPAC传统名: 3-cyclopentaneamido-4-methyl-N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-4-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.195925
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8565176
• LogD (pH = 7.4): 3.8565114
• Log P: 3.8565176
• 摩尔折射率: 114.2415 cm^3
• 极化性: 41.95045 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 2.72
• LOG S: -4.38
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4