3-chloro-5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 678169
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C15H17ClN4O3/c16-13-7-11(8-17-14(13)21)15(22)19-4-2-6-23-12(9-19)10-20-5-1-3-18-20/h1,3,5,7-8,12H,2,4,6,9-10H2,(H,17,21)
• InChIKey: HVQBDZNLHCAIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.242658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11628163
• LogD (pH = 7.4): -0.121567264
• Log P: -0.116081774
• 摩尔折射率: 97.0539 cm^3
• 极化性: 32.35621 Å^3
• 极化表面积: 76.46 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: 1
• Log P: -1.29
• LOG S: -1.86
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 3