N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopentanecarboxamide

• ChemBase编号: 558348
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H23N3O/c24-20(15-9-4-5-10-15)23-18-12-6-11-17-16(18)13-21-19(22-17)14-7-2-1-3-8-14/h1-3,7-8,13,15,18H,4-6,9-12H2,(H,23,24)
• InChIKey: RGLCFUPJIUVVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)cyclopentanecarboxamide
• 别名: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.363007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8257074
• LogD (pH = 7.4): 3.8259337
• Log P: 3.8259366
• 摩尔折射率: 104.4098 cm^3
• 极化性: 36.908615 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.82
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3