4-[3-(1H-pyrazol-1-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 684714
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H26N4O3/c25-19(17-5-3-6-18(13-17)24-10-4-7-21-24)23-11-12-27-16-20(26,15-23)14-22-8-1-2-9-22/h3-7,10,13,26H,1-2,8-9,11-12,14-16H2
• InChIKey: XVZPPVLELJFCBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-pyrazol-1-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[3-(pyrazol-1-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[3-(1H-pyrazol-1-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3772843
• LogD (pH = 7.4): -0.81689054
• Log P: 0.8564321
• 摩尔折射率: 103.7782 cm^3
• 极化性: 40.03759 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.92
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4