N-{[4-hydroxy-1-(2-methylfuran-3-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 694786
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(C(=O)N2CCC(CNC(=O)N3CCOCC3)(O)CCC2)c(occ1)C
• Canonical SMILES: O=C(N1CCOCC1)NCC1(O)CCCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H27N3O5/c1-14-15(3-10-26-14)16(22)20-6-2-4-18(24,5-7-20)13-19-17(23)21-8-11-25-12-9-21/h3,10,24H,2,4-9,11-13H2,1H3,(H,19,23)
• InChIKey: ROMVPQSUWVRZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(2-methylfuran-3-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-{[4-hydroxy-1-(2-methylfuran-3-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide
• 别名: N-{[4-hydroxy-1-(2-methyl-3-furoyl)-4-azepanyl]methyl}-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.185587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7125952
• LogD (pH = 7.4): -0.71259505
• Log P: -0.712595
• 摩尔折射率: 95.7896 cm^3
• 极化性: 36.211205 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.89
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 3