N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 511864
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1nn(cn1)CCC(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C18H19N7O/c26-17(9-10-25-12-20-23-24-25)21-15-7-4-8-16-14(15)11-19-18(22-16)13-5-2-1-3-6-13/h1-3,5-6,11-12,15H,4,7-10H2,(H,21,26)
• InChIKey: YKUWULQHOPIUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.922952
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4587272
• LogD (pH = 7.4): 1.4589534
• Log P: 1.4589562
• 摩尔折射率: 119.4835 cm^3
• 极化性: 36.769302 Å^3
• 极化表面积: 98.48 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: 7
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.85
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5