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

• ChemBase编号: 555778
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OC)OCC2)ncn[nH]1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ncn[nH]1)c1ccc(s1)C
• InChI: InChI=1S/C18H18N4O3S/c1-11-3-4-15(26-11)12-7-13-9-22(18(23)17-19-10-20-21-17)5-6-25-16(13)14(8-12)24-2/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,20,21)
• InChIKey: IVEQHISWULTFKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.158171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.490361
• LogD (pH = 7.4): 1.4625809
• Log P: 2.5742874
• 摩尔折射率: 99.9209 cm^3
• 极化性: 38.064568 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3