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

• ChemBase编号: 521119
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1)C(n1ncnc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(n1cncn1)C)c1ccc(s1)C
• InChI: InChI=1S/C20H22N4O3S/c1-13-4-5-18(28-13)15-8-16-10-23(6-7-27-19(16)17(9-15)26-3)20(25)14(2)24-12-21-11-22-24/h4-5,8-9,11-12,14H,6-7,10H2,1-3H3
• InChIKey: MEJFNIVGLXZWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 2.7093916
• LogD (pH = 7.4): 2.7095807
• Log P: 2.709583
• 摩尔折射率: 118.982 cm^3
• 极化性: 41.93735 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.07
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4