4-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 822676
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(c(onc1C)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H22N2O3S/c1-12-4-5-19(26-12)15-8-16-10-22(6-7-24-20(16)18(23)9-15)11-17-13(2)21-25-14(17)3/h4-5,8-9,23H,6-7,10-11H2,1-3H3
• InChIKey: CFCZPTYUJPINOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3,5-dimethylisoxazol-4-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.523241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6421983
• LogD (pH = 7.4): 3.7050295
• Log P: 3.7720652
• 摩尔折射率: 103.954 cm^3
• 极化性: 40.225395 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.39
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3