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

• ChemBase编号: 406118
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1c(nc[nH]1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1[nH]cnc1C)c1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-13-4-5-19(26-13)15-8-16-10-23(11-17-14(2)21-12-22-17)6-7-25-20(16)18(9-15)24-3/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,21,22)
• InChIKey: QUWDXIZEBJLXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(5-methyl-3H-imidazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(4-methyl-1H-imidazol-5-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.05538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8607655
• LogD (pH = 7.4): 3.061574
• Log P: 3.1553838
• 摩尔折射率: 104.6769 cm^3
• 极化性: 41.214848 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: 2.84
• LOG S: -3.31
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4