4-(3,4-difluorobenzoyl)-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 318332
• 分子式: C18H17F2NO2
• 平均质量: 317.3298864
• 单一同位素质量: 317.12273523
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)C)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2NO2/c1-11-3-6-17-14(7-11)10-21(9-12(2)23-17)18(22)13-4-5-15(19)16(20)8-13/h3-8,12H,9-10H2,1-2H3
• InChIKey: ZKAHJTGOGQOXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzoyl)-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3,4-difluorobenzoyl)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,4-difluorobenzoyl)-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8819153
• LogD (pH = 7.4): 3.8819153
• Log P: 3.8819153
• 摩尔折射率: 83.9294 cm^3
• 极化性: 31.195194 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.35
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1