methyl 4-methoxy-3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]benzoate

• ChemBase编号: 458214
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(n(ccn1)C)SCCNC(=O)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCSc1nccn1C)OC
• InChI: InChI=1S/C16H20N4O4S/c1-20-8-6-18-16(20)25-9-7-17-15(22)19-12-10-11(14(21)24-3)4-5-13(12)23-2/h4-6,8,10H,7,9H2,1-3H3,(H2,17,19,22)
• InChIKey: NUKBNEBGPPXNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 4-methoxy-3-[({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]benzoate
• 别名: methyl 4-methoxy-3-{[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 11.78895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.728962
• LogD (pH = 7.4): 1.9036977
• Log P: 1.9066011
• 摩尔折射率: 97.3588 cm^3
• 极化性: 36.425774 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.13
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8