3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 341866
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CCC(=O)NCCc1sccc1
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cccc2)NCCc1cccs1
• InChI: InChI=1S/C19H24N2O2S/c1-15-13-21(14-16-5-2-3-7-18(16)23-15)11-9-19(22)20-10-8-17-6-4-12-24-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,20,22)
• InChIKey: LQPWPKOFXXCDSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.649713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2998181
• LogD (pH = 7.4): 2.0682926
• Log P: 3.0597665
• 摩尔折射率: 97.3845 cm^3
• 极化性: 37.823414 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.53
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6