methyl 4-methoxy-3-({[2-(N-methylmethanesulfonamido)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 777684
• 分子式: C14H21N3O6S
• 平均质量: 359.39804
• 单一同位素质量: 359.11510641
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1cc(C(=O)OC)ccc1OC)C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCN(S(=O)(=O)C)C)OC
• InChI: InChI=1S/C14H21N3O6S/c1-17(24(4,20)21)8-7-15-14(19)16-11-9-10(13(18)23-3)5-6-12(11)22-2/h5-6,9H,7-8H2,1-4H3,(H2,15,16,19)
• InChIKey: KBRNSHYHSQRBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-({[2-(N-methylmethanesulfonamido)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-methoxy-3-({[2-(N-methylmethanesulfonamido)ethyl]carbamoyl}amino)benzoate
• 别名: methyl 4-methoxy-3-{[({2-[methyl(methylsulfonyl)amino]ethyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 11.78694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31253013
• LogD (pH = 7.4): -0.31254685
• Log P: -0.31252992
• 摩尔折射率: 88.8742 cm^3
• 极化性: 34.28126 Å^3
• 极化表面积: 114.04 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 7