4-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 543266
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O3/c19-10-7-5-9(6-8-10)16-15(21)13-17-12-4-2-1-3-11(12)14(20)18-13/h1-4,9-10,19H,5-8H2,(H,16,21)(H,17,18,20)/t9-,10-
• InChIKey: QAVXDFGTGNQMEO-MGCOHNPYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: 4-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-3H-quinazoline-2-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.791726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5603513
• LogD (pH = 7.4): 0.43404472
• Log P: 0.5623201
• 摩尔折射率: 78.5874 cm^3
• 极化性: 29.014404 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.58
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2