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

• ChemBase编号: 781996
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1ccc(cc1)SC
• InChI: InChI=1S/C21H23NO3S/c1-24-19-12-16(14-5-7-18(26-2)8-6-14)11-17-13-22(9-10-25-20(17)19)21(23)15-3-4-15/h5-8,11-12,15H,3-4,9-10,13H2,1-2H3
• InChIKey: FKYMWLYGWLQHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopropanecarbonyl-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylcarbonyl)-9-methoxy-7-[4-(methylthio)phenyl]-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): 3.709908
• LogD (pH = 7.4): 3.7099082
• Log P: 3.7099082
• 摩尔折射率: 105.1236 cm^3
• 极化性: 41.996403 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.36
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2