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

• ChemBase编号: 665009
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c25-20(8-7-16-13-21-19-6-2-1-5-18(16)19)23-10-4-12-26-17(14-23)15-24-11-3-9-22-24/h1-3,5-6,9,11,13,17,21H,4,7-8,10,12,14-15H2
• InChIKey: BKBXPYBJDVQIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9254124
• LogD (pH = 7.4): 1.92554
• Log P: 1.9255415
• 摩尔折射率: 111.2712 cm^3
• 极化性: 39.678116 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.57
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5