1-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 537551
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cn1ccccc1=O
• InChI: InChI=1S/C17H25N3O4/c21-15-5-1-2-8-19(15)11-16(22)20-9-10-24-14-17(23,13-20)12-18-6-3-4-7-18/h1-2,5,8,23H,3-4,6-7,9-14H2
• InChIKey: GZZUSMVNYYULTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.264062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.384889
• LogD (pH = 7.4): -2.835276
• Log P: -1.141694
• 摩尔折射率: 91.1289 cm^3
• 极化性: 34.670467 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.62
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4