1-[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 324290
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: N1(C(=O)C(=O)c2ccccc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H29N3O5/c29-23-17-28(25(31)24(30)21-6-2-1-3-7-21)16-22(33-18-20-5-4-10-26-13-20)15-27(23)14-19-8-11-32-12-9-19/h1-7,10,13,19,22H,8-9,11-12,14-18H2
• InChIKey: MIXQCYIUGKKETO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.428814
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9589965
• LogD (pH = 7.4): 1.0183187
• Log P: 1.0191439
• 摩尔折射率: 122.0654 cm^3
• 极化性: 47.2206 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: 2.15
• LOG S: -1.92
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7