N,N-diethyl-2-{[4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 498875
• 分子式: C25H35N3O6
• 平均质量: 473.5619
• 单一同位素质量: 473.25258586
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)C1=C(C)OCCO1)CC
• InChI: InChI=1S/C25H35N3O6/c1-4-26(5-2)23(30)18-34-21-15-27(12-11-20-9-7-6-8-10-20)22(29)17-28(16-21)25(31)24-19(3)32-13-14-33-24/h6-10,21H,4-5,11-18H2,1-3H3
• InChIKey: QOVKXWACWHHZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 18.412209
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0044417963
• LogD (pH = 7.4): -0.00444163
• Log P: -0.004441628
• 摩尔折射率: 129.2145 cm^3
• 极化性: 49.368874 Å^3
• 极化表面积: 88.62 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: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -1.66
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7