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

• ChemBase编号: 858876
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)Cc1ccnc2c1cccc2)CC
• InChI: InChI=1S/C29H36N4O3/c1-3-32(4-2)29(35)22-36-25-19-31(18-24-14-16-30-27-13-9-8-12-26(24)27)21-28(34)33(20-25)17-15-23-10-6-5-7-11-23/h5-14,16,25H,3-4,15,17-22H2,1-2H3
• InChIKey: NBODOPDGVOPNIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4696023
• LogD (pH = 7.4): 2.7596207
• Log P: 2.8770998
• 摩尔折射率: 141.5319 cm^3
• 极化性: 56.239964 Å^3
• 极化表面积: 65.98 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: 5.0
• LOG S: -2.08
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8