1-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase编号: 471387
• 分子式: C17H19N7O2S
• 平均质量: 385.44346
• 单一同位素质量: 385.13209388
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1c(cc(n2nnnc2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1NC(=O)NC1CCCc2c1nc(s2)C)n1cnnn1
• InChI: InChI=1S/C17H19N7O2S/c1-10-19-16-13(4-3-5-15(16)27-10)21-17(25)20-12-7-6-11(8-14(12)26-2)24-9-18-22-23-24/h6-9,13H,3-5H2,1-2H3,(H2,20,21,25)
• InChIKey: RKONEBCXBSWHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC传统名: 1-[2-methoxy-4-(1,2,3,4-tetrazol-1-yl)phenyl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• 别名: N-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

理论计算性质

JChem

• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.4779825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8393798
• LogD (pH = 7.4): 1.8420265
• Log P: 1.8420639
• 摩尔折射率: 103.827 cm^3
• 极化性: 38.113213 Å^3

Provided by Chembridge

• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.33