[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 832287
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: n1c(cc(o1)CN(Cc1c(cc2c(c1)OCO2)Cl)C)c1ccncc1
• Canonical SMILES: CN(Cc1cc2OCOc2cc1Cl)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H16ClN3O3/c1-22(9-13-6-17-18(8-15(13)19)24-11-23-17)10-14-7-16(21-25-14)12-2-4-20-5-3-12/h2-8H,9-11H2,1H3
• InChIKey: UBVCUABEXFBDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8340447
• LogD (pH = 7.4): 2.9029963
• Log P: 2.9663436
• 摩尔折射率: 93.7118 cm^3
• 极化性: 37.339993 Å^3
• 极化表面积: 60.62 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: 2.52
• LOG S: -2.95
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5