N-[(2-methoxyphenyl)methyl]-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 453655
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(nc2c(n1C)cccc2)CN(C1CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H23N3O/c1-22-18-9-5-4-8-17(18)21-20(22)14-23(16-11-12-16)13-15-7-3-6-10-19(15)24-2/h3-10,16H,11-14H2,1-2H3
• InChIKey: MLOVMMVMDSHNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]cyclopropanamine
• 别名: N-(2-methoxybenzyl)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3821366
• LogD (pH = 7.4): 3.4633515
• Log P: 3.5301096
• 摩尔折射率: 96.0219 cm^3
• 极化性: 38.576874 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.49
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6