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

• ChemBase编号: 401409
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H25N5O3/c25-18(16-3-5-17(6-4-16)24-14-20-21-15-24)23-9-10-27-13-19(26,12-23)11-22-7-1-2-8-22/h3-6,14-15,26H,1-2,7-13H2
• InChIKey: NZJSUYXHAVKRAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.27
• LOG S: -2.22
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 113.5811 cm^3
• 极化性: 39.17948 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.263973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6714296
• LogD (pH = 7.4): -2.123334
• Log P: -0.42667362