2-methoxy-N-methyl-5-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 762176
• 分子式: C14H19N7O3S
• 平均质量: 365.41076
• 单一同位素质量: 365.1270085
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H19N7O3S/c1-15-12(22)10-8-9(4-5-11(10)24-3)17-13(23)16-6-7-25-14-18-19-20-21(14)2/h4-5,8H,6-7H2,1-3H3,(H,15,22)(H2,16,17,23)
• InChIKey: NYRDNEJAWPUHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-5-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-methoxy-N-methyl-5-[({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• 别名: 2-methoxy-N-methyl-5-{[({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.16
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 3
• LogD (pH = 5.5): 0.2517002
• LogD (pH = 7.4): 0.25169995
• Log P: 0.25170028
• 摩尔折射率: 108.9337 cm^3
• 极化性: 35.015636 Å^3
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.463058
• 质子受体: 6