1-({3-ethoxy-4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 854253
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(Cc2cc(c(cc2)OCCn2cncc2)OCC)CCC(=O)NCC1C
• Canonical SMILES: CCOc1cc(ccc1OCCn1ccnc1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C20H28N4O3/c1-3-26-19-12-17(14-24-8-6-20(25)22-13-16(24)2)4-5-18(19)27-11-10-23-9-7-21-15-23/h4-5,7,9,12,15-16H,3,6,8,10-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: BVDQGCGQAJTLIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6392432
• LogD (pH = 7.4): 0.5711752
• Log P: 1.2398145
• 摩尔折射率: 104.1689 cm^3
• 极化性: 40.275406 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.29
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8