N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[4-(1H-pyrazol-1-yl)benzoyl]-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 451776
• 分子式: C29H35N5O4
• 平均质量: 517.6193
• 单一同位素质量: 517.26890463
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1ccc(cc1)n1cccn1)CC
• InChI: InChI=1S/C29H35N5O4/c1-3-31(4-2)28(36)22-38-26-19-32(18-15-23-9-6-5-7-10-23)27(35)21-33(20-26)29(37)24-11-13-25(14-12-24)34-17-8-16-30-34/h5-14,16-17,26H,3-4,15,18-22H2,1-2H3
• InChIKey: XZIFILOJJRVJDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.41488
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.161802
• LogD (pH = 7.4): 2.1618586
• Log P: 2.1618593
• 摩尔折射率: 146.3014 cm^3
• 极化性: 56.15532 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.51
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 8