4-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 438641
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)Cc1cc(=O)oc2c1ccc(c2)C)C
• InChI: InChI=1S/C27H31N3O5/c1-18(2)13-29-14-22(34-17-21-6-4-5-9-28-21)15-30(16-26(29)32)25(31)11-20-12-27(33)35-24-10-19(3)7-8-23(20)24/h4-10,12,18,22H,11,13-17H2,1-3H3
• InChIKey: SILHJXKOHDBWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445738
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1450083
• LogD (pH = 7.4): 2.1530437
• Log P: 2.1531472
• 摩尔折射率: 130.8764 cm^3
• 极化性: 50.648903 Å^3
• 极化表面积: 89.04 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: 4.36
• LOG S: -3.48
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6