ethyl 4-[2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]piperidine-1-carboxylate

• ChemBase编号: 484044
• 分子式: C20H28ClN3O4
• 平均质量: 409.90702
• 单一同位素质量: 409.17683407
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C20H28ClN3O4/c1-3-27-20(26)24-8-6-17(7-9-24)22-19(25)13-23-11-14(2)28-18-5-4-16(21)10-15(18)12-23/h4-5,10,14,17H,3,6-9,11-13H2,1-2H3,(H,22,25)
• InChIKey: HQUQABAIUFHBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]amino}-1-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• Log P: 3.24
• LOG S: -4.64
• 极化表面积: 71.11 Å^2
• 质子受体: 5
• 质子供体: 1

JChem

• 里宾斯基五规则: true
• LogD (pH = 5.5): 1.2357408
• LogD (pH = 7.4): 1.7191095
• Log P: 1.7305824
• 摩尔折射率: 107.2165 cm^3
• 极化性: 41.87465 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• Acid pKa: 14.608529
• 质子受体: 4
• 质子供体: 1