3-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide

• ChemBase编号: 463143
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(Nc1c(c(C(=O)NCC(C)C)ccc1)C)N(CCC1(O)CCCC1)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1C)NC(=O)N(CCC1(O)CCCC1)C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)14-22-19(25)17-8-7-9-18(16(17)3)23-20(26)24(4)13-12-21(27)10-5-6-11-21/h7-9,15,27H,5-6,10-14H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: BIOMMXYESKSRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• 别名: 3-({[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]carbonyl}amino)-N-isobutyl-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.278358
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8051317
• LogD (pH = 7.4): 2.8051314
• Log P: 2.805132
• 摩尔折射率: 109.6121 cm^3
• 极化性: 41.092995 Å^3
• 极化表面积: 81.67 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: 2.7
• LOG S: -4.24
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7