N,N-dimethyl-2-(2-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 662922
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N(C1c2c(CCC1)cccc2)(Cc1c(OCC(=O)N(C)C)cccc1)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1ccccc1OCC(=O)N(C)C
• InChI: InChI=1S/C22H28N2O2/c1-23(2)22(25)16-26-21-14-7-5-10-18(21)15-24(3)20-13-8-11-17-9-4-6-12-19(17)20/h4-7,9-10,12,14,20H,8,11,13,15-16H2,1-3H3
• InChIKey: MXGRDHBNOXJRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(2-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: N,N-dimethyl-2-(2-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}phenoxy)acetamide
• 别名: N,N-dimethyl-2-(2-{[methyl(1,2,3,4-tetrahydro-1-naphthalenyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.648508
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64711684
• LogD (pH = 7.4): 2.3819997
• Log P: 3.5886302
• 摩尔折射率: 105.5585 cm^3
• 极化性: 40.952175 Å^3
• 极化表面积: 32.78 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: 3.18
• LOG S: -4.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6