{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 652543
• 分子式: C17H22Cl2N4O
• 平均质量: 369.28878
• 单一同位素质量: 368.1170667
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc(c(c(c1)Cl)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H22Cl2N4O/c1-5-6-24-17-14(18)7-13(8-15(17)19)9-22(4)10-16-21-20-11-23(16)12(2)3/h5,7-8,11-12H,1,6,9-10H2,2-4H3
• InChIKey: XXBAHJBCNUBHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-[4-(allyloxy)-3,5-dichlorophenyl]-N-[(4-isopropyl-4H-1,2,4-triazol-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): 2.8904042
• LogD (pH = 7.4): 3.399554
• Log P: 3.4120874
• 摩尔折射率: 101.0109 cm^3
• 极化性: 38.10186 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.5
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8