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

• ChemBase编号: 458053
• 分子式: C23H31N5O4S
• 平均质量: 473.58834
• 单一同位素质量: 473.2096755
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC(=O)N(CC)CC)CCc2ccccc2)c(nns1)C
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1snnc1C)CC
• InChI: InChI=1S/C23H31N5O4S/c1-4-26(5-2)21(30)16-32-19-13-27(12-11-18-9-7-6-8-10-18)20(29)15-28(14-19)23(31)22-17(3)24-25-33-22/h6-10,19H,4-5,11-16H2,1-3H3
• InChIKey: NEKYYZFPNWZNJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.413784
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.92858773
• LogD (pH = 7.4): 0.928588
• Log P: 0.928588
• 摩尔折射率: 126.6133 cm^3
• 极化性: 47.868507 Å^3
• 极化表面积: 95.94 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: 2.65
• LOG S: -2.0
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7