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

• ChemBase编号: 766715
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)C2CCN(C(=O)COC)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C19H27N3O5/c1-26-14-17(23)20-8-3-15(4-9-20)18(24)21-6-2-7-22(11-10-21)19(25)16-5-12-27-13-16/h5,12-13,15H,2-4,6-11,14H2,1H3
• InChIKey: KXKHZERTZNZUAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9151447
• LogD (pH = 7.4): -0.91514397
• Log P: -0.91514397
• 摩尔折射率: 99.0808 cm^3
• 极化性: 37.57105 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: -0.24
• LOG S: -3.06
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 4