7-chloro-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 782275
• 分子式: C21H18Cl2N2O4
• 平均质量: 433.28462
• 单一同位素质量: 432.06436243
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H18Cl2N2O4/c1-12-17(10-25-4-5-26-18-3-2-14(22)6-13(18)9-25)24-21(29-12)15-7-19-20(8-16(15)23)28-11-27-19/h2-3,6-8H,4-5,9-11H2,1H3
• InChIKey: ZYQCAXXLBPZAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8988516
• LogD (pH = 7.4): 4.377646
• Log P: 4.388937
• 摩尔折射率: 119.5225 cm^3
• 极化性: 43.03563 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.76
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3