6-(pyrrolidin-1-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 666677
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)COCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24N6O3/c25-17(15-6-2-1-5-14(15)16-19-21-22-20-16)24-9-10-27-13-18(26,12-24)11-23-7-3-4-8-23/h1-2,5-6,26H,3-4,7-13H2,(H,19,20,21,22)
• InChIKey: LVKZAQXYDMLBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 4.123204
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.978512
• LogD (pH = 7.4): -1.9474767
• Log P: -1.9562088
• 摩尔折射率: 112.7787 cm^3
• 极化性: 38.338737 Å^3
• 极化表面积: 107.47 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: 7
• 质子供体: 2
• Log P: -0.51
• LOG S: -1.53
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 4