2-ethyl-7-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 501656
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(nc[nH]1)C)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c(O1)ccc(c2)OC)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N3O2/c1-4-14-9-20(10-16-12(2)18-11-19-16)8-13-7-15(21-3)5-6-17(13)22-14/h5-7,11,14H,4,8-10H2,1-3H3,(H,18,19)
• InChIKey: HUUYLRXQUZNLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-[(5-methyl-3H-imidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.055375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32022765
• LogD (pH = 7.4): 1.8291769
• Log P: 2.024247
• 摩尔折射率: 86.5373 cm^3
• 极化性: 33.534325 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.02
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 2