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

• ChemBase编号: 856558
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H19ClN4O2/c1-12-10-19-4-3-15(12)21-5-2-6-22(8-7-21)17(24)13-9-14(18)16(23)20-11-13/h3-4,9-11H,2,5-8H2,1H3,(H,20,23)
• InChIKey: CYXUWBUCJSVLFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.500535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13747685
• LogD (pH = 7.4): -0.0826914
• Log P: 0.35410652
• 摩尔折射率: 94.7497 cm^3
• 极化性: 34.94792 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.16
• LOG S: -2.9
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2