5-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 437806
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)C(=O)N1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C20H17N3O4/c24-18-15(10-21-20(26)22-18)19(25)23-11-14-8-4-5-9-16(14)27-17(12-23)13-6-2-1-3-7-13/h1-10,17H,11-12H2,(H2,21,22,24,26)
• InChIKey: ROVNBBXBCSFCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5517344
• LogD (pH = 7.4): 1.5405718
• Log P: 1.5518787
• 摩尔折射率: 97.0488 cm^3
• 极化性: 37.274147 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.09
• LOG S: -4.11
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 2