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

• ChemBase编号: 821469
• 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)CCc1c[nH]nc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCc1c[nH]nc1)c1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-3-4-19(26-14)16-9-17-13-23(6-5-15-11-21-22-12-15)7-8-25-20(17)18(10-16)24-2/h3-4,9-12H,5-8,13H2,1-2H3,(H,21,22)
• InChIKey: RCZHBAMXIJDGRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.517406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5255759
• LogD (pH = 7.4): 3.2593746
• Log P: 3.8153276
• 摩尔折射率: 105.6955 cm^3
• 极化性: 41.20903 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.77
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5