N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-(naphthalen-1-yl)acetamide

• ChemBase编号: 684083
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nnn(c1)CCNC(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H28N6O2/c1-27-11-5-12-28(15-14-27)23(31)21-17-29(26-25-21)13-10-24-22(30)16-19-8-4-7-18-6-2-3-9-20(18)19/h2-4,6-9,17H,5,10-16H2,1H3,(H,24,30)
• InChIKey: KTPKMTNYLFJITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-(naphthalen-1-yl)acetamide
• IUPAC传统名: N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}-2-(naphthalen-1-yl)acetamide
• 别名: N-(2-{4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-(1-naphthyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.348554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66491336
• LogD (pH = 7.4): 1.0215937
• Log P: 1.4568315
• 摩尔折射率: 131.2994 cm^3
• 极化性: 46.61583 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.64
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6