4-[(3-fluorophenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 485640
• 分子式: C17H18FNO
• 平均质量: 271.3293232
• 单一同位素质量: 271.13724242
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1cc(F)ccc1
• Canonical SMILES: CC1CN(Cc2cccc(c2)F)Cc2c(O1)cccc2
• InChI: InChI=1S/C17H18FNO/c1-13-10-19(11-14-5-4-7-16(18)9-14)12-15-6-2-3-8-17(15)20-13/h2-9,13H,10-12H2,1H3
• InChIKey: WJGHLLSXXZRHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-fluorobenzyl)-2-methyl-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): 1.9393032
• LogD (pH = 7.4): 3.549647
• Log P: 3.8691964
• 摩尔折射率: 78.3427 cm^3
• 极化性: 30.24688 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.16
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2