3-({[3-(4-hydroxyphenyl)propyl]carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide

• ChemBase编号: 640100
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(c(NC(=O)NCCCc2ccc(cc2)O)ccc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1C)NC(=O)NCCCc1ccc(cc1)O)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)14-24-21(27)19-7-4-8-20(16(19)3)25-22(28)23-13-5-6-17-9-11-18(26)12-10-17/h4,7-12,15,26H,5-6,13-14H2,1-3H3,(H,24,27)(H2,23,25,28)
• InChIKey: XNJKSQLZKMQKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-hydroxyphenyl)propyl]carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-({[3-(4-hydroxyphenyl)propyl]carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• 别名: 3-[({[3-(4-hydroxyphenyl)propyl]amino}carbonyl)amino]-N-isobutyl-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.505558
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 4.0872226
• LogD (pH = 7.4): 4.0838923
• Log P: 4.0872655
• 摩尔折射率: 113.2044 cm^3
• 极化性: 42.185925 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 3.86
• LOG S: -4.71
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8