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

• ChemBase编号: 439873
• 分子式: C24H22N4O2S
• 平均质量: 430.52208
• 单一同位素质量: 430.14634696
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2c(nsn2)cc1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C24H22N4O2S/c1-15-22(14-28(2)13-16-8-10-20-21(12-16)27-31-26-20)25-24(30-15)19-9-11-23(29-3)18-7-5-4-6-17(18)19/h4-12H,13-14H2,1-3H3
• InChIKey: MRCSYUUWYVRJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[2-(4-methoxy-1-naphthyl)-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): 3.2049592
• LogD (pH = 7.4): 4.6671457
• Log P: 4.862245
• 摩尔折射率: 133.0476 cm^3
• 极化性: 49.51457 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: 5.0
• LOG S: -4.23
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5