4-[3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]thiomorpholine

• ChemBase编号: 584566
• 分子式: C21H23N5O4S
• 平均质量: 441.50342
• 单一同位素质量: 441.14707524
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCSCC2)cc(c2c(c(c(cc2)OC)OC)OC)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H23N5O4S/c1-28-18-5-4-17(19(29-2)20(18)30-3)14-10-15(21(27)25-6-8-31-9-7-25)12-16(11-14)26-13-22-23-24-26/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: PDDBMKIWDGAOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]thiomorpholine
• IUPAC传统名: 4-[3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]thiomorpholine
• 别名: 4-{[2',3',4'-trimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8440328
• LogD (pH = 7.4): 1.8440329
• Log P: 1.8440329
• 摩尔折射率: 121.7506 cm^3
• 极化性: 46.698997 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.83
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 3