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

• ChemBase编号: 392358
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)Cl)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21ClN2O3/c1-14-18(23-21(26-14)15-7-9-16(22)10-8-15)12-24(2)11-17-13-25-19-5-3-4-6-20(19)27-17/h3-10,17H,11-13H2,1-2H3
• InChIKey: WZCHKZDURDGTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• 别名: 1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6609502
• LogD (pH = 7.4): 4.0039587
• Log P: 4.1410027
• 摩尔折射率: 114.5606 cm^3
• 极化性: 41.165833 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.6
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5