N-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 452681
• 分子式: C18H21Cl2N3O
• 平均质量: 366.28484
• 单一同位素质量: 365.10616767
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc(c(c(c1)Cl)OCC=C)Cl
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H21Cl2N3O/c1-3-8-24-18-15(19)9-13(10-16(18)20)11-23(14-4-5-14)12-17-21-6-7-22(17)2/h3,6-7,9-10,14H,1,4-5,8,11-12H2,2H3
• InChIKey: DLNSMOIAHQCINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[4-(allyloxy)-3,5-dichlorobenzyl]-N-[(1-methyl-1H-imidazol-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): 3.127934
• LogD (pH = 7.4): 4.013728
• Log P: 4.0647206
• 摩尔折射率: 98.8385 cm^3
• 极化性: 38.240475 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.1
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8