methyl 2-chloro-4-{[(oxolan-2-ylmethyl)(propyl)carbamoyl]amino}benzoate

• ChemBase编号: 744231
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: C(=O)(Nc1cc(c(C(=O)OC)cc1)Cl)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)Nc1ccc(c(c1)Cl)C(=O)OC)CC1CCCO1
• InChI: InChI=1S/C17H23ClN2O4/c1-3-8-20(11-13-5-4-9-24-13)17(22)19-12-6-7-14(15(18)10-12)16(21)23-2/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,19,22)
• InChIKey: MKNFSHIWTRQMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-{[(oxolan-2-ylmethyl)(propyl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 2-chloro-4-{[(oxolan-2-ylmethyl)(propyl)carbamoyl]amino}benzoate
• 别名: methyl 2-chloro-4-({[propyl(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.46532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2302039
• LogD (pH = 7.4): 3.2302003
• Log P: 3.2302039
• 摩尔折射率: 93.7485 cm^3
• 极化性: 35.572823 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7