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

• ChemBase编号: 816562
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1nn(cn1)CCC(=O)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CCn1cnnn1
• InChI: InChI=1S/C18H18N6O3/c25-16-9-14(13-2-1-4-19-10-13)8-15-11-23(6-7-27-18(15)16)17(26)3-5-24-12-20-21-22-24/h1-2,4,8-10,12,25H,3,5-7,11H2
• InChIKey: HLQGFSDHAMABKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601313
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16997688
• LogD (pH = 7.4): 0.22586259
• Log P: 0.22938178
• 摩尔折射率: 110.0012 cm^3
• 极化性: 37.858536 Å^3
• 极化表面积: 106.26 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: 7
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.29
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 4