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

• ChemBase编号: 618245
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(c[nH]c1C)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c[nH]c(n2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C17H23N3O2/c1-4-15-11-20(10-14-8-18-12(2)19-14)9-13-7-16(21-3)5-6-17(13)22-15/h5-8,15H,4,9-11H2,1-3H3,(H,18,19)
• InChIKey: VVLDTHBMWKDKPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56922174
• LogD (pH = 7.4): 2.0260453
• Log P: 2.1774123
• 摩尔折射率: 85.9868 cm^3
• 极化性: 33.532803 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: 2.96
• LOG S: -2.45
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 2