1-{3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 505937
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H27N3O5/c1-26-14-17(23)22-7-2-5-15(13-22)18(24)20-8-4-9-21(11-10-20)19(25)16-6-3-12-27-16/h3,6,12,15H,2,4-5,7-11,13-14H2,1H3
• InChIKey: FDUODPJNJAROBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 1-(2-furoyl)-4-{[1-(methoxyacetyl)piperidin-3-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83923596
• LogD (pH = 7.4): -0.83923537
• Log P: -0.83923537
• 摩尔折射率: 98.8043 cm^3
• 极化性: 37.57434 Å^3
• 极化表面积: 83.3 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: 0
• Log P: -0.02
• LOG S: -3.25
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 4