7-methoxy-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 318233
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(N1CCCC1)c1ccc(CNC2Cc3c(ccc(c3)OC)CC2)cc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-11-9-18-8-10-21(14-20(18)15-22)24-16-17-4-6-19(7-5-17)23(26)25-12-2-3-13-25/h4-7,9,11,15,21,24H,2-3,8,10,12-14,16H2,1H3
• InChIKey: OBTCWDUJADTXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: 7-methoxy-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: (7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)[4-(pyrrolidin-1-ylcarbonyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4300583
• LogD (pH = 7.4): 1.2981678
• Log P: 3.6350718
• 摩尔折射率: 109.1304 cm^3
• 极化性: 41.76217 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.48
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5