{4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 832678
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)cc(no1)CC(C)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C18H22N2O4/c1-12(2)7-15-9-17(24-19-15)18(22)20-5-6-23-16-4-3-13(11-21)8-14(16)10-20/h3-4,8-9,12,21H,5-7,10-11H2,1-2H3
• InChIKey: WNBFELGBZHAWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: {4-[(3-isobutyl-5-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7472049
• LogD (pH = 7.4): 1.7472056
• Log P: 1.7472057
• 摩尔折射率: 90.54 cm^3
• 极化性: 33.99438 Å^3
• 极化表面积: 75.8 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: 0.28
• LOG S: -3.16
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4