N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 636436
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C16H18ClN3O2/c1-19-5-4-18-16(19)9-20(12-2-3-12)8-11-6-14-15(7-13(11)17)22-10-21-14/h4-7,12H,2-3,8-10H2,1H3
• InChIKey: TVZGADVSOMCVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8597084
• LogD (pH = 7.4): 2.4877298
• Log P: 2.510331
• 摩尔折射率: 84.1747 cm^3
• 极化性: 32.849926 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.48
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5