N-{1-[4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}oxane-4-carboxamide

• ChemBase编号: 373760
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N2Cc3c(OCC2)cccc3)cc1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C25H26N4O4/c30-24(18-9-12-32-13-10-18)27-21-15-26-29(17-21)22-7-5-19(6-8-22)25(31)28-11-14-33-23-4-2-1-3-20(23)16-28/h1-8,15,17-18H,9-14,16H2,(H,27,30)
• InChIKey: MBPBJHRPUFQKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}oxane-4-carboxamide
• IUPAC传统名: N-{1-[4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]pyrazol-4-yl}oxane-4-carboxamide
• 别名: N-{1-[4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)phenyl]-1H-pyrazol-4-yl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4110408
• LogD (pH = 7.4): 2.4110289
• Log P: 2.4110498
• 摩尔折射率: 126.012 cm^3
• 极化性: 47.51819 Å^3
• 极化表面积: 85.69 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: 2.29
• LOG S: -5.6
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4