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

• ChemBase编号: 336214
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN(CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C23H24N2O5/c1-15-19(24-22(29-15)16-8-10-17(11-9-16)23(26)27-3)13-25(2)12-18-14-28-20-6-4-5-7-21(20)30-18/h4-11,18H,12-14H2,1-3H3
• InChIKey: CTVGJLZLOWKRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(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): 2.0650845
• LogD (pH = 7.4): 3.404714
• Log P: 3.5404348
• 摩尔折射率: 121.7811 cm^3
• 极化性: 43.724186 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: 3.93
• LOG S: -4.28
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6