(2,1,3-benzothiadiazol-5-ylmethyl)({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 415920
• 分子式: C20H19FN4O2S
• 平均质量: 398.4538632
• 单一同位素质量: 398.12127509
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C20H19FN4O2S/c1-12-18(22-20(27-12)14-5-6-15(21)19(9-14)26-3)11-25(2)10-13-4-7-16-17(8-13)24-28-23-16/h4-9H,10-11H2,1-3H3
• InChIKey: CMDLORRGUFMVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[2-(4-fluoro-3-methoxyphenyl)-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): 2.3571007
• LogD (pH = 7.4): 3.819964
• Log P: 4.01547
• 摩尔折射率: 116.8138 cm^3
• 极化性: 41.626633 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.52
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5