{4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 554363
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CC(COCC2)CO)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C15H19N5O3/c21-9-13-7-19(5-6-23-10-13)15(22)14-3-1-12(2-4-14)8-20-11-16-17-18-20/h1-4,11,13,21H,5-10H2
• InChIKey: ICUFHGBVRBLWCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47963965
• LogD (pH = 7.4): -0.47963938
• Log P: -0.47963938
• 摩尔折射率: 96.9432 cm^3
• 极化性: 31.295555 Å^3
• 极化表面积: 93.37 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: -1.49
• LOG S: -1.55
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4