1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 768940
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: N1(C(=O)C(Cn2ncnc2)C)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(Cn1cncn1)C)c1cccs1
• InChI: InChI=1S/C20H22N4O3S/c1-14(10-24-13-21-12-22-24)20(25)23-5-6-27-19-16(11-23)8-15(9-17(19)26-2)18-4-3-7-28-18/h3-4,7-9,12-14H,5-6,10-11H2,1-2H3
• InChIKey: RSQXEMHXACFVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 9-methoxy-4-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-7-(2-thienyl)-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): 2.2747154
• LogD (pH = 7.4): 2.274954
• Log P: 2.2749572
• 摩尔折射率: 118.7057 cm^3
• 极化性: 42.018253 Å^3
• 极化表面积: 69.48 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: 1.96
• LOG S: -3.78
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5