4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 440471
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(C(=O)N2Cc3c(OC(c4cscc4)C2)ccc(c3)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)C
• InChI: InChI=1S/C21H22N2O3S/c1-4-17-20(14(3)26-22-17)21(24)23-10-16-9-13(2)5-6-18(16)25-19(11-23)15-7-8-27-12-15/h5-9,12,19H,4,10-11H2,1-3H3
• InChIKey: DOSFRJCZHPEFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1406245
• LogD (pH = 7.4): 4.140631
• Log P: 4.140631
• 摩尔折射率: 106.2765 cm^3
• 极化性: 39.607685 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.36
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2