[(2-chloro-4,6-dimethoxyphenyl)methyl][(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

• ChemBase编号: 623137
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: n1c(onc1CN(Cc1c(cc(cc1OC)OC)Cl)C)C1CC1
• Canonical SMILES: COc1cc(Cl)c(c(c1)OC)CN(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C16H20ClN3O3/c1-20(9-15-18-16(23-19-15)10-4-5-10)8-12-13(17)6-11(21-2)7-14(12)22-3/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: CKRMFVUPMWJVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4,6-dimethoxyphenyl)methyl][(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• IUPAC传统名: [(2-chloro-4,6-dimethoxyphenyl)methyl][(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• 别名: (2-chloro-4,6-dimethoxybenzyl)[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.994417
• LogD (pH = 7.4): 3.0167685
• Log P: 3.017061
• 摩尔折射率: 88.9112 cm^3
• 极化性: 33.76461 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.87
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7