2-methyl-5-oxo-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase编号: 768397
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1ccc(cc1)OCCc1ncccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1ccc(cc1)OCCc1ccccn1)C
• InChI: InChI=1S/C20H24N4O3/c1-15-14-22-19(25)9-12-24(15)20(26)23-17-5-7-18(8-6-17)27-13-10-16-4-2-3-11-21-16/h2-8,11,15H,9-10,12-14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: BFTLEOTXMOSNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-oxo-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-1,4-diazepane-1-carboxamide
• IUPAC传统名: 2-methyl-5-oxo-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-1,4-diazepane-1-carboxamide
• 别名: 2-methyl-5-oxo-N-[4-(2-pyridin-2-ylethoxy)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.724547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1811994
• LogD (pH = 7.4): 1.3661466
• Log P: 1.3691564
• 摩尔折射率: 102.4399 cm^3
• 极化性: 39.020027 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.13
• LOG S: -1.78
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5