2-{[4-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 344211
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1nc(cn1Cc1nc2c(c(n1)C)CCCC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nnn(c1)Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N5O2/c1-13-15-6-4-5-7-16(15)22-20(21-13)12-25-11-17(23-24-25)14-8-9-18(26-2)19(10-14)27-3/h8-11H,4-7,12H2,1-3H3
• InChIKey: DPAVOPAXBMBBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-{[4-(3,4-dimethoxyphenyl)-1,2,3-triazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• 别名: 2-{[4-(3,4-dimethoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.229477
• LogD (pH = 7.4): 3.230241
• Log P: 3.2302508
• 摩尔折射率: 113.4465 cm^3
• 极化性: 40.05792 Å^3
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 5