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

• ChemBase编号: 842330
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN(Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C22H23N3O3S/c1-14-17(12-25(2)13-20-23-16-9-5-6-11-19(16)29-20)24-22(28-14)15-8-7-10-18(26-3)21(15)27-4/h5-11H,12-13H2,1-4H3
• InChIKey: NYHPSNWRXIUYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzothiazol-2-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzothiazol-2-ylmethyl)({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1,3-benzothiazol-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): 3.0267308
• LogD (pH = 7.4): 3.7597058
• Log P: 3.7848604
• 摩尔折射率: 122.9759 cm^3
• 极化性: 45.32796 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.62
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5