1-(furan-2-carbonyl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 765425
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: n1c(oc(c1CN1CCN(C(=O)c2occc2)CCC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C23H25N3O6/c1-15-17(13-25-6-4-7-26(9-8-25)23(27)18-5-3-10-29-18)24-22(32-15)16-11-19(28-2)21-20(12-16)30-14-31-21/h3,5,10-12H,4,6-9,13-14H2,1-2H3
• InChIKey: JBSQFKBYTFBMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(2-furoyl)-4-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• Log P: 1.6762943
• 摩尔折射率: 125.5174 cm^3
• 极化性: 44.535664 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6441701
• LogD (pH = 7.4): 1.6257818

Provided by Chembridge

• Log P: 1.74
• LOG S: -2.15
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 0