9-methoxy-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 489081
• 分子式: C21H21N3O4S
• 平均质量: 411.47414
• 单一同位素质量: 411.12527717
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ccc(SC)cc3)OC)OCC2)nonc1C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1nonc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C21H21N3O4S/c1-13-19(23-28-22-13)21(25)24-8-9-27-20-16(12-24)10-15(11-18(20)26-2)14-4-6-17(29-3)7-5-14/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: CUVPYGGLDCUDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8903522
• LogD (pH = 7.4): 2.8903522
• Log P: 2.8903522
• 摩尔折射率: 112.985 cm^3
• 极化性: 43.459362 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.17
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 2