1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase编号: 601219
• 分子式: C22H22ClN3O5
• 平均质量: 443.88018
• 单一同位素质量: 443.1247985
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H22ClN3O5/c1-14-17(24-21(31-14)15-10-19-20(11-16(15)23)30-13-29-19)12-25-5-3-6-26(8-7-25)22(27)18-4-2-9-28-18/h2,4,9-11H,3,5-8,12-13H2,1H3
• InChIKey: ZGJCOGNHDNFRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)-1,4-diazepane
• 别名: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-furoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4407283
• LogD (pH = 7.4): 2.3915808
• Log P: 2.4380102
• 摩尔折射率: 123.859 cm^3
• 极化性: 43.922745 Å^3
• 极化表面积: 81.18 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: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.63
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4