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

• ChemBase编号: 586186
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(Nc1c(c(C(=O)NCC(C)C)ccc1)C)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1cccc(c1C)C(=O)NCC(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)12-21-18(24)16-8-7-9-17(15(16)3)22-19(25)23-20(13-26-4)10-5-6-11-20/h7-9,14H,5-6,10-13H2,1-4H3,(H,21,24)(H2,22,23,25)
• InChIKey: AJPNNBIRKZNSTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.369071
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1646223
• LogD (pH = 7.4): 3.1646223
• Log P: 3.1646228
• 摩尔折射率: 104.6012 cm^3
• 极化性: 39.32597 Å^3
• 极化表面积: 79.46 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: 3.11
• LOG S: -4.49
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7