4-(2-ethylpyrimidine-5-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 355186
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H21N5O2/c1-2-15-17-9-13(10-18-15)16(22)20-6-4-8-23-14(11-20)12-21-7-3-5-19-21/h3,5,7,9-10,14H,2,4,6,8,11-12H2,1H3
• InChIKey: ZRZBOYIAMURFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-ethyl-5-pyrimidinyl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43102676
• LogD (pH = 7.4): 0.43116602
• Log P: 0.43116778
• 摩尔折射率: 97.4479 cm^3
• 极化性: 32.433903 Å^3
• 极化表面积: 73.14 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: 0
• Log P: -0.77
• LOG S: -2.15
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4