methyl 1-({4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 864187
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(C(=O)OC)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C24H32N4O4/c1-16(2)20-13-21(26-25-20)23(29)28-10-11-32-22-5-4-17(12-19(22)15-28)14-27-8-6-18(7-9-27)24(30)31-3/h4-5,12-13,16,18H,6-11,14-15H2,1-3H3,(H,25,26)
• InChIKey: JPCLFRMSCTVEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(5-isopropyl-2H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-({4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.720862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1395767
• LogD (pH = 7.4): 1.8706304
• Log P: 2.3243644
• 摩尔折射率: 123.0881 cm^3
• 极化性: 46.794144 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.91
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4