4-[(4-carbamoylphenyl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 575356
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)N(C)C)CC(CN(Cc2ccc(C(=O)N)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)N(C)C)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H24N4O3/c1-18(2)16(23)20-8-7-19(10-14(21)11-20)9-12-3-5-13(6-4-12)15(17)22/h3-6,14,21H,7-11H2,1-2H3,(H2,17,22)
• InChIKey: ZOKXMNAKRVKOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-carbamoylphenyl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(4-carbamoylphenyl)methyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide
• 别名: 4-[4-(aminocarbonyl)benzyl]-6-hydroxy-N,N-dimethyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.189729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.393668
• LogD (pH = 7.4): -0.89552706
• Log P: -0.67723155
• 摩尔折射率: 88.433 cm^3
• 极化性: 33.519794 Å^3
• 极化表面积: 90.11 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: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.47
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 3