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

• ChemBase编号: 495654
• 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)Cc1cn(nc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cnn(c1)C)c1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-4-5-19(26-14)16-8-17-13-23(12-15-10-21-22(2)11-15)6-7-25-20(17)18(9-16)24-3/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: PKOFWUBOJOEIMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4428399
• LogD (pH = 7.4): 3.5743186
• Log P: 3.6503425
• 摩尔折射率: 116.1565 cm^3
• 极化性: 41.202938 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.71
• LOG S: -3.2
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4