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

• ChemBase编号: 524171
• 分子式: C15H19ClN2O4
• 平均质量: 326.77536
• 单一同位素质量: 326.10333478
• SMILES: c1(c(cc(NC(=O)NCC2CCOCC2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NCC1CCOCC1
• InChI: InChI=1S/C15H19ClN2O4/c1-21-14(19)12-3-2-11(8-13(12)16)18-15(20)17-9-10-4-6-22-7-5-10/h2-3,8,10H,4-7,9H2,1H3,(H2,17,18,20)
• InChIKey: VIORTSOKQWOPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-{[(oxan-4-ylmethyl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 2-chloro-4-{[(oxan-4-ylmethyl)carbamoyl]amino}benzoate
• 别名: methyl 2-chloro-4-({[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.620448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1303952
• LogD (pH = 7.4): 2.1303928
• Log P: 2.1303952
• 摩尔折射率: 84.618 cm^3
• 极化性: 31.914976 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.89
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5