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

• ChemBase编号: 479739
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)Cl)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H17ClN4O2/c1-12-18(21-19(25-12)14-4-6-15(20)7-5-14)11-24(2)10-13-3-8-16-17(9-13)23-26-22-16/h3-9H,10-11H2,1-2H3
• InChIKey: NCWXEPGBCLNAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl){[2-(4-chlorophenyl)-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): 2.230572
• LogD (pH = 7.4): 3.6627908
• Log P: 3.840878
• 摩尔折射率: 110.5334 cm^3
• 极化性: 39.49392 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.09
• LOG S: -3.31
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5