7-methoxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 501845
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(c(cnc1)CNC1Cc2c(ccc(c2)OC)CC1)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H27N3O/c1-14(2)12-22-13-20-10-18(22)11-21-17-6-4-15-5-7-19(23-3)9-16(15)8-17/h5,7,9-10,13-14,17,21H,4,6,8,11-12H2,1-3H3
• InChIKey: SUGWMYZICJWGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: 7-methoxy-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018027293
• LogD (pH = 7.4): 1.5424424
• Log P: 3.2007923
• 摩尔折射率: 94.1908 cm^3
• 极化性: 36.39553 Å^3
• 极化表面积: 39.08 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: 1
• Log P: 3.27
• LOG S: -3.27
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6