4-{[2-(7-methoxy-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: 425209
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: n1c(oc(c1CN1Cc2c(OCC1)cccc2)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O5/c1-14-17(12-24-7-8-26-18-6-4-3-5-15(18)11-24)23-22(29-14)16-9-19(25-2)21-20(10-16)27-13-28-21/h3-6,9-10H,7-8,11-13H2,1-2H3
• InChIKey: XTSJSUKBCIIOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(7-methoxy-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: 4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[2-(7-methoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8521038
• LogD (pH = 7.4): 2.9532006
• Log P: 3.0231764
• 摩尔折射率: 116.3761 cm^3
• 极化性: 41.766987 Å^3
• 极化表面积: 66.19 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: 3.4
• LOG S: -2.58
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 3