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

• ChemBase编号: 383547
• 分子式: C22H29N5O4S
• 平均质量: 459.56176
• 单一同位素质量: 459.19402543
• SMILES: N1(C(=O)c2nnsc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1csnn1)CC
• InChI: InChI=1S/C22H29N5O4S/c1-3-25(4-2)21(29)15-31-18-12-26(11-10-17-8-6-5-7-9-17)20(28)14-27(13-18)22(30)19-16-32-24-23-19/h5-9,16,18H,3-4,10-15H2,1-2H3
• InChIKey: LPFGQMLDWFEQRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.412828
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0506285
• LogD (pH = 7.4): 1.0506287
• Log P: 1.0506287
• 摩尔折射率: 121.8657 cm^3
• 极化性: 46.114178 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: 2.15
• LOG S: -1.64
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7