5-{1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 732642
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: N1(C(=O)Cc2cc3NC(=O)COc3cc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H19N3O4S/c20-19(25)16-6-5-15(27-16)13-2-1-7-22(13)18(24)9-11-3-4-14-12(8-11)21-17(23)10-26-14/h3-6,8,13H,1-2,7,9-10H2,(H2,20,25)(H,21,23)
• InChIKey: OKTCDJKYCFWKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.588511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1187701
• LogD (pH = 7.4): 1.1187444
• Log P: 1.1187705
• 摩尔折射率: 101.3245 cm^3
• 极化性: 37.867485 Å^3
• 极化表面积: 101.73 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: 2
• Log P: 1.77
• LOG S: -3.53
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4