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

• ChemBase编号: 350296
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)NCCN2Cc3c(OC(C2)C)cccc3)sccc1
• Canonical SMILES: CC1CN(CCNC(=O)c2cccs2)Cc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-13-11-19(12-14-5-2-3-6-15(14)21-13)9-8-18-17(20)16-7-4-10-22-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,18,20)
• InChIKey: YOIGYPIFAXKHTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.142726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5051578
• LogD (pH = 7.4): 2.700389
• Log P: 2.79094
• 摩尔折射率: 88.4677 cm^3
• 极化性: 33.94437 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4