8-methoxy-2-methyl-4-(2,3,6-trifluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 820373
• 分子式: C18H16F3NO3
• 平均质量: 351.3197496
• 单一同位素质量: 351.10822804
• SMILES: N1(C(=O)c2c(c(ccc2F)F)F)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H16F3NO3/c1-10-8-22(9-11-3-4-12(24-2)7-15(11)25-10)18(23)16-13(19)5-6-14(20)17(16)21/h3-7,10H,8-9H2,1-2H3
• InChIKey: LVRYQVKMXCJBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-(2,3,6-trifluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-(2,3,6-trifluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-4-(2,3,6-trifluorobenzoyl)-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): 3.3535247
• LogD (pH = 7.4): 3.3535247
• Log P: 3.3535247
• 摩尔折射率: 85.5678 cm^3
• 极化性: 31.774067 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.43
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1