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

• ChemBase编号: 667360
• 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)CCn1nccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCn1cccn1)c1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-15-4-5-19(26-15)16-12-17-14-22(8-9-23-7-3-6-21-23)10-11-25-20(17)18(13-16)24-2/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: HWVBIWQALXVVFI-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-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-[2-(pyrazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-[2-(1H-pyrazol-1-yl)ethyl]-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): 2.046242
• LogD (pH = 7.4): 3.5233166
• Log P: 3.7275903
• 摩尔折射率: 115.6329 cm^3
• 极化性: 41.206932 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 3.63
• LOG S: -3.99
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5