1-(oxan-4-ylmethyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 513276
• 分子式: C22H30N4O6
• 平均质量: 446.4968
• 单一同位素质量: 446.2165347
• SMILES: N1(C(=O)CN2C(=O)OCC2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)CN1CCOC1=O
• InChI: InChI=1S/C22H30N4O6/c27-20(14-24-6-9-31-22(24)29)26-13-19(32-16-18-2-1-5-23-10-18)12-25(21(28)15-26)11-17-3-7-30-8-4-17/h1-2,5,10,17,19H,3-4,6-9,11-16H2
• InChIKey: XYASQFOODBOMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.2424
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1886777
• LogD (pH = 7.4): -1.1293555
• Log P: -1.1285301
• 摩尔折射率: 113.8082 cm^3
• 极化性: 44.371117 Å^3
• 极化表面积: 101.51 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: 7
• 质子供体: 0
• Log P: 1.35
• LOG S: -0.12
• 极化表面积: 101.51 Å^2
• 可自由旋转的化学键: 7