1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 388899
• 分子式: C22H20ClNO3S
• 平均质量: 413.9171
• 单一同位素质量: 413.08524219
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H20ClNO3S/c1-26-20-12-17(16-3-2-4-19(23)11-16)10-18-13-24(6-7-27-22(18)20)21(25)9-15-5-8-28-14-15/h2-5,8,10-12,14H,6-7,9,13H2,1H3
• InChIKey: YDOKWDVJETWWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(3-chlorophenyl)-9-methoxy-4-(3-thienylacetyl)-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): 4.5207214
• LogD (pH = 7.4): 4.5207214
• Log P: 4.5207214
• 摩尔折射率: 111.598 cm^3
• 极化性: 44.250267 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: -5.56
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3