1-(1-{4-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 350465
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c(n(c(c1)C)c1ccc(C(=O)N2CCC(O)(CO)CCC2)cc1)C)C(=O)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1)n1c(C)cc(c1C)C(=O)C
• InChI: InChI=1S/C22H28N2O4/c1-15-13-20(17(3)26)16(2)24(15)19-7-5-18(6-8-19)21(27)23-11-4-9-22(28,14-25)10-12-23/h5-8,13,25,28H,4,9-12,14H2,1-3H3
• InChIKey: VQDUTZZICXMXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{4-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]phenyl}-2,5-dimethylpyrrol-3-yl)ethanone
• 别名: 1-[1-(4-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 13.833119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2586157
• LogD (pH = 7.4): 1.2586159
• Log P: 1.258616
• 摩尔折射率: 119.9352 cm^3
• 极化性: 41.80936 Å^3
• 极化表面积: 82.77 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.61
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4