4-(furan-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 454633
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: N1(C(=O)c2cocc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(c1ccoc1)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C22H27N3O5/c26-21-14-25(22(27)19-5-9-29-16-19)13-20(30-15-18-2-1-6-23-10-18)12-24(21)11-17-3-7-28-8-4-17/h1-2,5-6,9-10,16-17,20H,3-4,7-8,11-15H2
• InChIKey: WZEJKIAVHJWIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(furan-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(3-furoyl)-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23958321
• LogD (pH = 7.4): 0.2989054
• Log P: 0.29973075
• 摩尔折射率: 109.6373 cm^3
• 极化性: 42.020412 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -0.89
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6