2-methyl-4-{3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 735271
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C21H29N3O3/c1-21(2,26)9-8-17-6-3-7-18(14-17)20(25)23-11-5-13-27-19(15-23)16-24-12-4-10-22-24/h3-4,6-7,10,12,14,19,26H,5,8-9,11,13,15-16H2,1-2H3
• InChIKey: LPOSRYNKMUHIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.064948
• LogD (pH = 7.4): 2.0650756
• Log P: 2.0650773
• 摩尔折射率: 116.7612 cm^3
• 极化性: 40.32892 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6