1-[9-hydroxy-7-(2-methylphenyl)-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: 852006
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1nn(cn1)CCC(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)CCn1cnnn1
• InChI: InChI=1S/C20H21N5O3/c1-14-4-2-3-5-17(14)15-10-16-12-24(8-9-28-20(16)18(26)11-15)19(27)6-7-25-13-21-22-23-25/h2-5,10-11,13,26H,6-9,12H2,1H3
• InChIKey: FLRWWNKFOLAGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(2-methylphenyl)-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-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 7-(2-methylphenyl)-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: 9.644263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9604446
• LogD (pH = 7.4): 1.958025
• Log P: 1.9604756
• 摩尔折射率: 117.1993 cm^3
• 极化性: 40.500164 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.57
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4