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

• ChemBase编号: 384661
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(C(=O)OC)CC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C25H28N4O4S/c1-32-25(31)18-4-7-28(8-5-18)14-17-2-3-23-20(12-17)15-29(9-10-33-23)24(30)22-13-21(26-27-22)19-6-11-34-16-19/h2-3,6,11-13,16,18H,4-5,7-10,14-15H2,1H3,(H,26,27)
• InChIKey: AGYCANLHYBOOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[3-(thiophen-3-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-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-[(4-{[3-(3-thienyl)-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: 9.25043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57833695
• LogD (pH = 7.4): 2.3052487
• Log P: 2.6441934
• 摩尔折射率: 131.1652 cm^3
• 极化性: 50.94997 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: 3.19
• LOG S: -5.56
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5