5-methoxy-1-methyl-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole

• ChemBase编号: 435626
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-22-18-6-5-16(26-2)11-15(18)12-19(22)20(25)23-8-4-10-27-17(13-23)14-24-9-3-7-21-24/h3,5-7,9,11-12,17H,4,8,10,13-14H2,1-2H3
• InChIKey: UPJWKZZLZVQLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-1-methyl-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]indole
• 别名: 5-methoxy-1-methyl-2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4866843
• LogD (pH = 7.4): 1.4868119
• Log P: 1.4868134
• 摩尔折射率: 113.8562 cm^3
• 极化性: 40.061695 Å^3
• 极化表面积: 61.52 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: 0
• Log P: 0.29
• LOG S: -3.44
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4