ethyl 4-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]piperidine-1-carboxylate

• ChemBase编号: 860569
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCCCC1CN(CC(=O)NC2CCN(CC2)C(=O)OCC)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H35N3O4/c1-3-5-9-20-16-25(15-18-8-6-7-10-21(18)30-20)17-22(27)24-19-11-13-26(14-12-19)23(28)29-4-2/h6-8,10,19-20H,3-5,9,11-17H2,1-2H3,(H,24,27)
• InChIKey: YYLBXEXBSPMKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.414511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1723762
• LogD (pH = 7.4): 2.4304266
• Log P: 2.5381975
• 摩尔折射率: 116.1377 cm^3
• 极化性: 45.493294 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4