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

• ChemBase编号: 462069
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C21H20N4O3S/c1-13-19(12-25(2)11-14-4-9-17-18(10-14)24-29-23-17)22-20(28-13)15-5-7-16(8-6-15)21(26)27-3/h4-10H,11-12H2,1-3H3
• InChIKey: OTJDQHJHXVSIHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3795907
• LogD (pH = 7.4): 3.8399255
• Log P: 4.0339165
• 摩尔折射率: 122.1595 cm^3
• 极化性: 43.871025 Å^3
• 极化表面积: 81.35 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: 3.81
• LOG S: -3.77
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6