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

• ChemBase编号: 437590
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CCn2ncnc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)CCn1cncn1
• InChI: InChI=1S/C19H20N4O3S/c1-13-2-3-17(27-13)14-8-15-10-22(6-7-26-19(15)16(24)9-14)18(25)4-5-23-12-20-11-21-23/h2-3,8-9,11-12,24H,4-7,10H2,1H3
• InChIKey: GFLPTLLACLONAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 7-(5-methyl-2-thienyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2316535
• LogD (pH = 7.4): 2.228684
• Log P: 2.2319376
• 摩尔折射率: 114.7052 cm^3
• 极化性: 40.02969 Å^3
• 极化表面积: 80.48 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: 1
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4