N,N-diethyl-2-({4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 851468
• 分子式: C28H37N3O7
• 平均质量: 527.60928
• 单一同位素质量: 527.26315054
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCC(=O)N(CC)CC)CN(CC1=O)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C28H37N3O7/c1-5-30(6-2)27(33)18-36-23-15-29(13-21-11-24(35-4)28-25(12-21)37-19-38-28)17-26(32)31(16-23)14-20-7-9-22(34-3)10-8-20/h7-12,23H,5-6,13-19H2,1-4H3
• InChIKey: HASRPFFTCBIZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-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: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2925599
• LogD (pH = 7.4): 1.7289739
• Log P: 1.7386748
• 摩尔折射率: 141.5489 cm^3
• 极化性: 55.30278 Å^3
• 极化表面积: 90.01 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: 8
• 质子供体: 0
• Log P: 4.15
• LOG S: -0.21
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 7