1-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 445960
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H28N4O3/c26-19-9-14-25(21(28)22-19)15-10-20(27)24-13-5-12-23(16-17-24)11-4-8-18-6-2-1-3-7-18/h1-3,6-7,9,14H,4-5,8,10-13,15-17H2,(H,22,26,28)
• InChIKey: VSQMNTDGOWSSOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-oxo-3-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.789462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8494582
• LogD (pH = 7.4): -0.115399
• Log P: 0.8814071
• 摩尔折射率: 108.1497 cm^3
• 极化性: 41.33753 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 7