N-{4-[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phenyl}acetamide

• ChemBase编号: 552048
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C26H32N4O5/c1-19(31)28-23-6-4-22(5-7-23)26(33)30-16-24(35-18-21-3-2-10-27-13-21)15-29(25(32)17-30)14-20-8-11-34-12-9-20/h2-7,10,13,20,24H,8-9,11-12,14-18H2,1H3,(H,28,31)
• InChIKey: ZYCLBJUBKVRVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]phenyl}acetamide
• 别名: N-(4-{[3-oxo-6-(3-pyridinylmethoxy)-4-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.753753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33704802
• LogD (pH = 7.4): 0.39637005
• Log P: 0.39719558
• 摩尔折射率: 131.9869 cm^3
• 极化性: 50.004086 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.49
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7