N-methyl-5-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 633947
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H19N3O4S/c1-20-18(24)16-9-8-15(27-16)13-6-4-10-21(13)17(23)11-22-12-5-2-3-7-14(12)26-19(22)25/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,20,24)
• InChIKey: DVDZPWAONWBMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.820151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6237603
• LogD (pH = 7.4): 1.6237602
• Log P: 1.6237603
• 摩尔折射率: 99.5532 cm^3
• 极化性: 37.862278 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.22
• LOG S: -3.05
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 4