2-{4-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 339494
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: C(=O)(c1cc(n2nnnc2)ccc1O)N1C(CC(=O)N2CCCC2)COCC1
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C18H22N6O4/c25-16-4-3-13(24-12-19-20-21-24)9-15(16)18(27)23-7-8-28-11-14(23)10-17(26)22-5-1-2-6-22/h3-4,9,12,14,25H,1-2,5-8,10-11H2
• InChIKey: BXPHOXBCAHHSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 2-({3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-morpholinyl}carbonyl)-4-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.623241
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.25724202
• LogD (pH = 7.4): 0.23251328
• Log P: 0.2575669
• 摩尔折射率: 102.5309 cm^3
• 极化性: 38.057106 Å^3
• 极化表面积: 113.68 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: 1
• Log P: -1.09
• LOG S: -1.82
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 4