N-{1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}propanamide

• ChemBase编号: 542821
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)C(NC(=O)CC)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCC(=O)NC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H23N3O4/c1-3-18(25)22-13(2)20(26)23-7-8-27-19-16(12-23)9-15(10-17(19)24)14-5-4-6-21-11-14/h4-6,9-11,13,24H,3,7-8,12H2,1-2H3,(H,22,25)
• InChIKey: RLNMMHSETDNNJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}propanamide
• IUPAC传统名: N-{1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}propanamide
• 别名: N-[2-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-methyl-2-oxoethyl]propanamide

理论计算性质

JChem

• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.600683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0429404
• LogD (pH = 7.4): 1.0988225
• Log P: 1.1023452
• 摩尔折射率: 100.2506 cm^3
• 极化性: 39.91407 Å^3

Provided by Chembridge

• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.6