N-[4-({6-[(3,5-dimethoxyphenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 551866
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(cc(c1)OC)OC)Cc1ccc(NC(=O)C)cc1)C(C)C
• Canonical SMILES: COc1cc(COC2CN(Cc3ccc(cc3)NC(=O)C)CC(=O)N(C2)C(C)C)cc(c1)OC
• InChI: InChI=1S/C26H35N3O5/c1-18(2)29-15-25(34-17-21-10-23(32-4)12-24(11-21)33-5)14-28(16-26(29)31)13-20-6-8-22(9-7-20)27-19(3)30/h6-12,18,25H,13-17H2,1-5H3,(H,27,30)
• InChIKey: YZKHIILNVBJBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({6-[(3,5-dimethoxyphenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({6-[(3,5-dimethoxyphenyl)methoxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({6-[(3,5-dimethoxybenzyl)oxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8847188
• LogD (pH = 7.4): 2.1761723
• Log P: 2.2945259
• 摩尔折射率: 132.615 cm^3
• 极化性: 50.94835 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.25
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6