4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1,4-oxazepan-6-ol

• ChemBase编号: 506388
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC(O)COCC2)ccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H23N3O3/c1-13-8-14(2)21(19-13)10-15-4-3-5-16(9-15)18(23)20-6-7-24-12-17(22)11-20/h3-5,8-9,17,22H,6-7,10-12H2,1-2H3
• InChIKey: MYTVGBSYPFBJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-1,4-oxazepan-6-ol
• 别名: 4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9028994
• LogD (pH = 7.4): 0.90563244
• Log P: 0.90566754
• 摩尔折射率: 103.224 cm^3
• 极化性: 34.65411 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.68
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3