N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 504608
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N(C(Cc1c(OC)cccc1)C)C)CN1CCN(CCC1)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)CN1CCCN(CC1)C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-16(14-17-8-5-6-9-18(17)24-4)21(3)19(23)15-22-11-7-10-20(2)12-13-22/h5-6,8-9,16H,7,10-15H2,1-4H3
• InChIKey: WCNGIEDPYFJYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5420505
• LogD (pH = 7.4): 0.19885378
• Log P: 1.4876797
• 摩尔折射率: 98.8534 cm^3
• 极化性: 38.480076 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6