9-methoxy-7-(5-methylthiophen-2-yl)-4-(1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 586945
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: N1(C(=O)c2c[nH]nc2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1c[nH]nc1)c1ccc(s1)C
• InChI: InChI=1S/C19H19N3O3S/c1-12-3-4-17(26-12)13-7-14-11-22(19(23)15-9-20-21-10-15)5-6-25-18(14)16(8-13)24-2/h3-4,7-10H,5-6,11H2,1-2H3,(H,20,21)
• InChIKey: CAVYJOFMTHTHNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.959657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8832283
• LogD (pH = 7.4): 2.8820753
• Log P: 2.8832622
• 摩尔折射率: 101.2696 cm^3
• 极化性: 38.92169 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.74
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2