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

• ChemBase编号: 354375
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H27N3O4/c1-2-20-8-5-15(11-16(20)22)17(23)21-9-10-25-14-18(24,13-21)12-19-6-3-4-7-19/h5,8,11,24H,2-4,6-7,9-10,12-14H2,1H3
• InChIKey: CIHAMWJESIAHQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2640085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.084281
• LogD (pH = 7.4): -2.5505302
• Log P: -0.82781535
• 摩尔折射率: 95.7921 cm^3
• 极化性: 36.50424 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: -0.41
• LOG S: -2.46
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4