3-chloro-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 522529
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H20ClN3O2/c1-13-5-2-3-6-16(13)21-7-4-8-22(10-9-21)18(24)14-11-15(19)17(23)20-12-14/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,20,23)
• InChIKey: HWUIDXXAHUKWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9379703
• LogD (pH = 7.4): 2.0574028
• Log P: 2.0647318
• 摩尔折射率: 96.9066 cm^3
• 极化性: 35.82387 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.242699

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.43
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2