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

• ChemBase编号: 741639
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(N(C(c1ccc(cc1)OC)C)C)CN1CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)CN1CCCN(CC1)C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-15(16-6-8-17(23-4)9-7-16)20(3)18(22)14-21-11-5-10-19(2)12-13-21/h6-9,15H,5,10-14H2,1-4H3
• InChIKey: SKRWVAWJHFQSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)ethyl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)ethyl]-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[1-(4-methoxyphenyl)ethyl]-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): -1.8254135
• LogD (pH = 7.4): -0.08459761
• Log P: 1.1990185
• 摩尔折射率: 94.0984 cm^3
• 极化性: 36.633976 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5