1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}pent-4-en-1-one

• ChemBase编号: 343877
• 分子式: C22H25NO3S
• 平均质量: 383.5038
• 单一同位素质量: 383.15551467
• SMILES: c12c(c(cc(c2)c2ccc(SC)cc2)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C22H25NO3S/c1-4-5-6-21(24)23-11-12-26-22-18(15-23)13-17(14-20(22)25-2)16-7-9-19(27-3)10-8-16/h4,7-10,13-14H,1,5-6,11-12,15H2,2-3H3
• InChIKey: PNUJGTOXQULTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}pent-4-en-1-one
• IUPAC传统名: 1-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}pent-4-en-1-one
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-(4-pentenoyl)-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): 4.215797
• LogD (pH = 7.4): 4.215797
• Log P: 4.215797
• 摩尔折射率: 111.5974 cm^3
• 极化性: 44.339428 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.79
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4