N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 535906
• 分子式: C30H37N5O4
• 平均质量: 531.64588
• 单一同位素质量: 531.28455469
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cccc(c1)Cn1cccn1)CC
• InChI: InChI=1S/C30H37N5O4/c1-3-32(4-2)29(37)23-39-27-20-33(17-14-24-10-6-5-7-11-24)28(36)22-34(21-27)30(38)26-13-8-12-25(18-26)19-35-16-9-15-31-35/h5-13,15-16,18,27H,3-4,14,17,19-23H2,1-2H3
• InChIKey: UGAMHYBAJSMZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(pyrazol-1-ylmethyl)benzoyl]-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-({2-oxo-1-(2-phenylethyl)-4-[3-(1H-pyrazol-1-ylmethyl)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): 2.2282507
• LogD (pH = 7.4): 2.2283723
• Log P: 2.228374
• 摩尔折射率: 161.4557 cm^3
• 极化性: 57.2447 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.53
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 9