3-(2-methoxyethyl)-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 630638
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N(Cc2cscc2)CCOC)c(cc1)C
• Canonical SMILES: COCCN(C(=O)Nc1cc(ccc1C)c1nnn(n1)C)Cc1cscc1
• InChI: InChI=1S/C18H22N6O2S/c1-13-4-5-15(17-20-22-23(2)21-17)10-16(13)19-18(25)24(7-8-26-3)11-14-6-9-27-12-14/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,25)
• InChIKey: PGVOTBFNXUHJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.2118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.56308
• LogD (pH = 7.4): 3.5630796
• Log P: 3.5630803
• 摩尔折射率: 129.7724 cm^3
• 极化性: 39.691753 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.08
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7