[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine

• ChemBase编号: 505548
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(cc(no1)CN(Cc1c(cc2c(c1)OCO2)Cl)C)C1CC1
• Canonical SMILES: CN(Cc1cc2OCOc2cc1Cl)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H17ClN2O3/c1-19(8-12-5-14(22-18-12)10-2-3-10)7-11-4-15-16(6-13(11)17)21-9-20-15/h4-6,10H,2-3,7-9H2,1H3
• InChIKey: APMVVDDQBQBIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• 别名: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5967767
• LogD (pH = 7.4): 2.9293215
• Log P: 2.9357417
• 摩尔折射率: 83.0479 cm^3
• 极化性: 32.046413 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.39
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5