8-methoxy-2-methyl-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 455392
• 分子式: C19H18F3NO3
• 平均质量: 365.3463296
• 单一同位素质量: 365.1238781
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3NO3/c1-12-10-23(11-14-5-8-16(25-2)9-17(14)26-12)18(24)13-3-6-15(7-4-13)19(20,21)22/h3-9,12H,10-11H2,1-2H3
• InChIKey: RVVZVGINZAPUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-[4-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-4-[4-(trifluoromethyl)benzoyl]-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): 3.8032672
• LogD (pH = 7.4): 3.8032675
• Log P: 3.8032675
• 摩尔折射率: 90.8923 cm^3
• 极化性: 33.67557 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.34
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1