N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 469155
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N(C(=O)CN1CCN(CCC1)C)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-19-8-6-11-23-21(19)17-26(16-20-9-4-3-5-10-20)22(27)18-25-13-7-12-24(2)14-15-25/h3-6,8-11H,7,12-18H2,1-2H3
• InChIKey: AAMJWLSRPQLVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0012667
• LogD (pH = 7.4): 0.7913193
• Log P: 2.0418086
• 摩尔折射率: 110.1911 cm^3
• 极化性: 42.75161 Å^3
• 极化表面积: 39.68 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: 1.84
• LOG S: -2.15
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6