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

• ChemBase编号: 408527
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C22H28N2O3S/c1-3-26-22(25)23-9-6-19(7-10-23)24-13-18-12-16(2)4-5-20(18)27-21(14-24)17-8-11-28-15-17/h4-5,8,11-12,15,19,21H,3,6-7,9-10,13-14H2,1-2H3
• InChIKey: SWYOGOMLNXBQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.159452
• LogD (pH = 7.4): 3.667817
• Log P: 3.8933494
• 摩尔折射率: 111.6192 cm^3
• 极化性: 43.234604 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -6.0
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2