4-benzyl-3-ethyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 560092
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cc(OCCO)ccc1)Cc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-2-21-18-24(16-20-9-6-10-22(15-20)28-14-13-26)12-11-23(27)25(21)17-19-7-4-3-5-8-19/h3-10,15,21,26H,2,11-14,16-18H2,1H3
• InChIKey: OHAJFDDRICDAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[3-(2-hydroxyethoxy)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5073485
• LogD (pH = 7.4): 2.2634277
• Log P: 2.9143205
• 摩尔折射率: 111.3422 cm^3
• 极化性: 43.479332 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8