N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-(propan-2-yl)-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 316631
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)C(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(C)C)CC
• InChI: InChI=1S/C22H35N3O4/c1-6-23(7-2)22(27)16-29-20-13-24(17(3)4)15-21(26)25(14-20)12-18-8-10-19(28-5)11-9-18/h8-11,17,20H,6-7,12-16H2,1-5H3
• InChIKey: FTCQCGSAIYBRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-(propan-2-yl)-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({4-isopropyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[4-isopropyl-1-(4-methoxybenzyl)-2-oxo-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): -0.1473192
• LogD (pH = 7.4): 1.1879767
• Log P: 1.3220224
• 摩尔折射率: 113.8736 cm^3
• 极化性: 44.378952 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: 0.49
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5