N-(1,4-dioxan-2-ylmethyl)-3-(4-methoxyphenyl)-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 667816
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC2OCCOC2)C)cc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C21H23N5O4/c1-25(12-20-13-29-7-8-30-20)21(27)17-9-16(15-3-5-19(28-2)6-4-15)10-18(11-17)26-14-22-23-24-26/h3-6,9-11,14,20H,7-8,12-13H2,1-2H3
• InChIKey: YINKMTYNEMLQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-(4-methoxyphenyl)-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-(4-methoxyphenyl)-N-methyl-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-4'-methoxy-N-methyl-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5925076
• LogD (pH = 7.4): 1.5925078
• Log P: 1.5925078
• 摩尔折射率: 113.2523 cm^3
• 极化性: 43.65844 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: 1.56
• LOG S: -2.6
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 5