4-[3-(1H-imidazol-2-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 669813
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H26N4O3/c25-19(17-5-3-4-16(12-17)18-21-6-7-22-18)24-10-11-27-15-20(26,14-24)13-23-8-1-2-9-23/h3-7,12,26H,1-2,8-11,13-15H2,(H,21,22)
• InChIKey: YROKEPOHVJEEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-2-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[3-(1H-imidazol-2-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[3-(1H-imidazol-2-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.534605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2143934
• LogD (pH = 7.4): -1.0167537
• Log P: 0.6769138
• 摩尔折射率: 113.4729 cm^3
• 极化性: 40.038864 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.92
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4