methyl 3-[({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 509362
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(CC1)(CNC(=O)Nc1cc(C(=O)OC)ccc1)COc1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-25-18(23)15-6-5-7-16(12-15)22-19(24)21-13-20(10-11-20)14-26-17-8-3-2-4-9-17/h2-9,12H,10-11,13-14H2,1H3,(H2,21,22,24)
• InChIKey: NBSPEXAYPCNJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 3-[({[1-(phenoxymethyl)cyclopropyl]methyl}carbamoyl)amino]benzoate
• 别名: methyl 3-{[({[1-(phenoxymethyl)cyclopropyl]methyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 13.151508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3165224
• LogD (pH = 7.4): 3.3165216
• Log P: 3.3165224
• 摩尔折射率: 98.8944 cm^3
• 极化性: 37.678448 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -5.12
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8