5-(4-phenylazepane-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 614963
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-15-14(11-18-17(23)19-15)16(22)20-9-4-7-13(8-10-20)12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H2,18,19,21,23)
• InChIKey: SVPVXCZYCALHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-phenylazepane-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(4-phenylazepane-1-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(4-phenyl-1-azepanyl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0879751
• LogD (pH = 7.4): 1.0768158
• Log P: 1.0881195
• 摩尔折射率: 85.0458 cm^3
• 极化性: 32.53344 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.18
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2