6-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 666255
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C17H25N3O3/c1-13-9-14(10-16(21)18-13)17(22)20-7-4-8-23-15(12-20)11-19-5-2-3-6-19/h9-10,15H,2-8,11-12H2,1H3,(H,18,21)
• InChIKey: SWUDCCUXWMUFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.9692135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4018028
• LogD (pH = 7.4): -1.6950923
• Log P: -0.37993366
• 摩尔折射率: 90.6494 cm^3
• 极化性: 34.02293 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: -0.3
• LOG S: -2.58
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3