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

• ChemBase编号: 861188
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(cc2)C)CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C26H33N3O5/c1-20-4-6-23(7-5-20)34-19-26(31)29-16-24(33-18-22-3-2-10-27-13-22)15-28(25(30)17-29)14-21-8-11-32-12-9-21/h2-7,10,13,21,24H,8-9,11-12,14-19H2,1H3
• InChIKey: BWGFCDXHQYJYTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.47712
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2754883
• LogD (pH = 7.4): 1.3348104
• Log P: 1.3356358
• 摩尔折射率: 127.4567 cm^3
• 极化性: 49.606335 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -1.9
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 8