6-ethyl-3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 474482
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H31N3O4/c1-4-17-15(2)11-16(18(24)21(17)3)19(25)23-9-10-27-14-20(26,13-23)12-22-7-5-6-8-22/h11,26H,4-10,12-14H2,1-3H3
• InChIKey: NKRIFYAOVOTKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.264005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3209434
• LogD (pH = 7.4): -1.7871925
• Log P: -0.06447774
• 摩尔折射率: 105.7437 cm^3
• 极化性: 40.174908 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: 0.77
• LOG S: -2.25
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4