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

• ChemBase编号: 377402
• 分子式: C29H35N5O4
• 平均质量: 517.6193
• 单一同位素质量: 517.26890463
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccccc1c1[nH]ccn1)CC
• InChI: InChI=1S/C29H35N5O4/c1-3-32(4-2)27(36)21-38-23-18-33(17-14-22-10-6-5-7-11-22)26(35)20-34(19-23)29(37)25-13-9-8-12-24(25)28-30-15-16-31-28/h5-13,15-16,23H,3-4,14,17-21H2,1-2H3,(H,30,31)
• InChIKey: BLRZLIWLPBZKLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.353926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4168864
• LogD (pH = 7.4): 1.9634142
• Log P: 1.9823409
• 摩尔折射率: 155.9961 cm^3
• 极化性: 56.16201 Å^3
• 极化表面积: 98.84 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: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.2
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 8