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

• ChemBase编号: 818459
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CCC(=O)NCc1sccc1
• Canonical SMILES: O=C(NCc1cccs1)CCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O2S/c1-14-12-20(13-15-5-2-3-7-17(15)22-14)9-8-18(21)19-11-16-6-4-10-23-16/h2-7,10,14H,8-9,11-13H2,1H3,(H,19,21)
• InChIKey: RXJKOVQEDPFWEZ-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-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3830185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05349739
• LogD (pH = 7.4): 1.8252633
• Log P: 2.7711053
• 摩尔折射率: 92.5191 cm^3
• 极化性: 35.982147 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5