4-(3-fluoro-4-methoxybenzoyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 356713
• 分子式: C25H30FN3O5
• 平均质量: 471.5212032
• 单一同位素质量: 471.2169493
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C25H30FN3O5/c1-32-23-5-4-20(11-22(23)26)25(31)29-15-21(34-17-19-3-2-8-27-12-19)14-28(24(30)16-29)13-18-6-9-33-10-7-18/h2-5,8,11-12,18,21H,6-7,9-10,13-17H2,1H3
• InChIKey: TYGJITGLOGGARU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.433172
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0843683
• LogD (pH = 7.4): 1.1436906
• Log P: 1.1445159
• 摩尔折射率: 123.8035 cm^3
• 极化性: 47.345375 Å^3
• 极化表面积: 81.2 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: 2.29
• LOG S: -2.02
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 6