2-ethoxy-1-[6-hydroxy-4-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 671676
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)COCC)CC(CN(Cc2cc3c(nccc3)cc2)CC1)O
• Canonical SMILES: CCOCC(=O)N1CCN(CC(C1)O)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H25N3O3/c1-2-25-14-19(24)22-9-8-21(12-17(23)13-22)11-15-5-6-18-16(10-15)4-3-7-20-18/h3-7,10,17,23H,2,8-9,11-14H2,1H3
• InChIKey: BQIMNQXNJSBVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[6-hydroxy-4-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[6-hydroxy-4-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(ethoxyacetyl)-4-(quinolin-6-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3183904
• LogD (pH = 7.4): 0.33643514
• Log P: 0.69866264
• 摩尔折射率: 96.0078 cm^3
• 极化性: 38.67143 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5