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

• ChemBase编号: 633975
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCn1ncnc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCn1cncn1)c1ccc(s1)C
• InChI: InChI=1S/C19H22N4O2S/c1-14-3-4-18(26-14)15-9-16-11-22(5-6-23-13-20-12-21-23)7-8-25-19(16)17(10-15)24-2/h3-4,9-10,12-13H,5-8,11H2,1-2H3
• InChIKey: NXVLEQYPMKDQOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5653324
• LogD (pH = 7.4): 2.9052644
• Log P: 3.0410707
• 摩尔折射率: 114.807 cm^3
• 极化性: 40.32191 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.11
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5