2-methoxy-1-{4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 729979
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)CC(Cn2nccc2)OCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H28N4O4/c1-25-14-17(23)20-9-4-15(5-10-20)18(24)21-7-3-11-26-16(12-21)13-22-8-2-6-19-22/h2,6,8,15-16H,3-5,7,9-14H2,1H3
• InChIKey: BJOVGWZVNDCQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl}ethanone
• 别名: 4-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9128605
• LogD (pH = 7.4): -0.91273195
• Log P: -0.9127303
• 摩尔折射率: 107.3127 cm^3
• 极化性: 37.17412 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.0
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5