(1,3-benzoxazol-2-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 605947
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(o1)cccc2)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN(Cc1nc2c(o1)cccc2)C)C
• InChI: InChI=1S/C22H23N3O4/c1-14-17(12-25(2)13-20-23-16-9-5-6-10-18(16)29-20)24-22(28-14)15-8-7-11-19(26-3)21(15)27-4/h5-11H,12-13H2,1-4H3
• InChIKey: VKTNKMQPDMFUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzoxazol-2-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzoxazol-2-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1,3-benzoxazol-2-ylmethyl){[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1428883
• LogD (pH = 7.4): 2.9593027
• Log P: 2.991254
• 摩尔折射率: 118.5703 cm^3
• 极化性: 43.528393 Å^3
• 极化表面积: 73.76 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: 2.19
• LOG S: -2.91
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 5