3,4,7-trimethyl-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole

• ChemBase编号: 827594
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-14-6-7-15(2)19-18(14)16(3)20(23-19)21(26)24-9-5-11-27-17(12-24)13-25-10-4-8-22-25/h4,6-8,10,17,23H,5,9,11-13H2,1-3H3
• InChIKey: CPLHTUQCKLYHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.197657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9609437
• LogD (pH = 7.4): 2.961071
• Log P: 2.961073
• 摩尔折射率: 117.6199 cm^3
• 极化性: 41.076847 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3