methyl 3-chloro-4-{[methyl(thian-4-yl)carbamoyl]amino}benzoate

• ChemBase编号: 395205
• 分子式: C15H19ClN2O3S
• 平均质量: 342.84096
• 单一同位素质量: 342.08049116
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)Cl)N(C1CCSCC1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C15H19ClN2O3S/c1-18(11-5-7-22-8-6-11)15(20)17-13-4-3-10(9-12(13)16)14(19)21-2/h3-4,9,11H,5-8H2,1-2H3,(H,17,20)
• InChIKey: COCXNHPMOVOFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-{[methyl(thian-4-yl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 3-chloro-4-{[methyl(thian-4-yl)carbamoyl]amino}benzoate
• 别名: methyl 3-chloro-4-({[methyl(tetrahydro-2H-thiopyran-4-yl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.688142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7849443
• LogD (pH = 7.4): 2.7849233
• Log P: 2.7849448
• 摩尔折射率: 90.6743 cm^3
• 极化性: 34.2411 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4