methyl 4-[4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate

• ChemBase编号: 567863
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN(C(c1ccc2c(c1)OCCO2)C)C)C
• InChI: InChI=1S/C24H26N2O5/c1-15(19-9-10-21-22(13-19)30-12-11-29-21)26(3)14-20-16(2)31-23(25-20)17-5-7-18(8-6-17)24(27)28-4/h5-10,13,15H,11-12,14H2,1-4H3
• InChIKey: XJPXALKDSIJEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-(4-{[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9981787
• LogD (pH = 7.4): 3.5552373
• Log P: 3.8199952
• 摩尔折射率: 127.0533 cm^3
• 极化性: 45.558975 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.24
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6