N,N-diethyl-2-{[2-oxo-4-(oxolane-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 603659
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: N1(C(=O)C2COCC2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)C1COCC1)CC
• InChI: InChI=1S/C24H35N3O5/c1-3-25(4-2)23(29)18-32-21-14-26(12-10-19-8-6-5-7-9-19)22(28)16-27(15-21)24(30)20-11-13-31-17-20/h5-9,20-21H,3-4,10-18H2,1-2H3
• InChIKey: HQNDXBPSBXAKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[2-oxo-4-(oxolane-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-4-(oxolane-3-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(tetrahydro-3-furanylcarbonyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 19.289629
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35421085
• LogD (pH = 7.4): 0.35421088
• Log P: 0.35421088
• 摩尔折射率: 121.2649 cm^3
• 极化性: 47.06147 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -0.82
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7