ethyl 4-({4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 459689
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: n1n(c(c(c1C)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C26H37N5O4/c1-5-34-26(33)30-12-10-29(11-13-30)17-21-6-8-24-22(16-21)18-31(14-15-35-24)25(32)9-7-23-19(2)27-28(4)20(23)3/h6,8,16H,5,7,9-15,17-18H2,1-4H3
• InChIKey: KLZNHPWLHFENNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[3-(trimethylpyrazol-4-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-({4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8639927
• LogD (pH = 7.4): 1.7975471
• Log P: 1.8415505
• 摩尔折射率: 146.5698 cm^3
• 极化性: 51.662636 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.78
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 5