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

• ChemBase编号: 836354
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H22ClN3O3/c17-14-8-12(9-18-15(14)21)16(22)20-6-3-7-23-13(11-20)10-19-4-1-2-5-19/h8-9,13H,1-7,10-11H2,(H,18,21)
• InChIKey: DTCUFMCBYYBXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.351329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9395106
• LogD (pH = 7.4): -1.236359
• Log P: -0.26018947
• 摩尔折射率: 89.6216 cm^3
• 极化性: 34.069523 Å^3
• 极化表面积: 61.88 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: -0.7
• LOG S: -2.39
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3