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

• ChemBase编号: 583769
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN(Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C23H25N3O2S/c1-14-15(2)20(27-5)11-10-17(14)23-25-19(16(3)28-23)12-26(4)13-22-24-18-8-6-7-9-21(18)29-22/h6-11H,12-13H2,1-5H3
• InChIKey: LSRDCUYFWCPIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1945963
• LogD (pH = 7.4): 4.9430623
• Log P: 4.9693747
• 摩尔折射率: 126.5951 cm^3
• 极化性: 46.34343 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.66
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5