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

• ChemBase编号: 493086
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C17H21NO2/c1-3-15-8-9-16(20-15)12-18-10-13(2)19-17-7-5-4-6-14(17)11-18/h4-9,13H,3,10-12H2,1-2H3
• InChIKey: BFACBVABQIRKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylfuran-2-yl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(5-ethylfuran-2-yl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-ethyl-2-furyl)methyl]-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): 1.4283345
• LogD (pH = 7.4): 3.1004694
• Log P: 3.5088248
• 摩尔折射率: 80.1909 cm^3
• 极化性: 31.07277 Å^3
• 极化表面积: 25.61 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: 4.45
• LOG S: -3.0
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 2