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

• ChemBase编号: 680841
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H25N5O3/c25-18(16-5-1-2-6-17(16)24-15-20-14-21-24)23-9-10-27-13-19(26,12-23)11-22-7-3-4-8-22/h1-2,5-6,14-15,26H,3-4,7-13H2
• InChIKey: BSVJNQDSQYTTBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.26393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.059237
• LogD (pH = 7.4): -1.4938148
• Log P: 0.16991241
• 摩尔折射率: 102.9523 cm^3
• 极化性: 39.173447 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• 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