1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 508443
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: N1(C(=O)c2ncccc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ccccn1
• InChI: InChI=1S/C25H26N4O4/c1-32-21-9-7-19(8-10-21)14-28-15-22(33-18-20-5-4-11-26-13-20)16-29(17-24(28)30)25(31)23-6-2-3-12-27-23/h2-13,22H,14-18H2,1H3
• InChIKey: UFYQCAGDZGESAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-(2-pyridinylcarbonyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.38654
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4125158
• LogD (pH = 7.4): 1.4718525
• Log P: 1.4726782
• 摩尔折射率: 122.3773 cm^3
• 极化性: 47.143894 Å^3
• 极化表面积: 84.86 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: 0
• Log P: 2.31
• LOG S: -2.83
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6