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

• ChemBase编号: 347168
• 分子式: C24H32N4O4S
• 平均质量: 472.60028
• 单一同位素质量: 472.21442652
• SMILES: N1(C(=O)Cc2ncsc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)Cc1cscn1)CC
• InChI: InChI=1S/C24H32N4O4S/c1-3-26(4-2)24(31)16-32-21-13-27(11-10-19-8-6-5-7-9-19)23(30)15-28(14-21)22(29)12-20-17-33-18-25-20/h5-9,17-18,21H,3-4,10-16H2,1-2H3
• InChIKey: YNLXNJGBGUJVOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.289612
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1006498
• LogD (pH = 7.4): 1.1008468
• Log P: 1.1008493
• 摩尔折射率: 126.8275 cm^3
• 极化性: 48.954006 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -2.0
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8