N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 623433
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(c1c(cc(cc1)C)C)(NC(=O)CN1CCN(CCC1)C)c1cnccc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC(c1ccc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-17-7-8-20(18(2)14-17)22(19-6-4-9-23-15-19)24-21(27)16-26-11-5-10-25(3)12-13-26/h4,6-9,14-15,22H,5,10-13,16H2,1-3H3,(H,24,27)
• InChIKey: LTPHMJNNBYCLIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.147041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7296121
• LogD (pH = 7.4): 1.0693786
• Log P: 2.3098493
• 摩尔折射率: 110.528 cm^3
• 极化性: 42.668846 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.8
• LOG S: -2.11
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5