1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one

• ChemBase编号: 593372
• 分子式: C23H23NO3S
• 平均质量: 393.49862
• 单一同位素质量: 393.1398646
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccc(s1)C
• InChI: InChI=1S/C23H23NO3S/c1-16-8-9-21(28-16)18-13-19-15-24(10-11-27-23(19)20(14-18)26-2)22(25)12-17-6-4-3-5-7-17/h3-9,13-14H,10-12,15H2,1-2H3
• InChIKey: FHYIYSKZVOKLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-(phenylacetyl)-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): 4.5592437
• LogD (pH = 7.4): 4.5592437
• Log P: 4.5592437
• 摩尔折射率: 111.6336 cm^3
• 极化性: 44.16408 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: 4.65
• LOG S: -5.65
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3