1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 702394
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H28N4O2/c1-15-6-7-16(2)22-21(15)19(17(3)24-22)12-20(27)25-9-5-11-28-18(13-25)14-26-10-4-8-23-26/h4,6-8,10,18,24H,5,9,11-14H2,1-3H3
• InChIKey: KBJYOCBZXFAGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.707248
• LogD (pH = 7.4): 2.7073753
• Log P: 2.707377
• 摩尔折射率: 121.9023 cm^3
• 极化性: 43.126846 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.52
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4