N,N-dimethyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 428605
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N(C)C)cc3)CCC2)noc2c1CCCC2
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C19H23N3O3S/c1-21(2)18(23)16-10-9-15(26-16)13-7-5-11-22(13)19(24)17-12-6-3-4-8-14(12)25-20-17/h9-10,13H,3-8,11H2,1-2H3
• InChIKey: GXKHIDGMQVASGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7713327
• LogD (pH = 7.4): 2.7713327
• Log P: 2.7713327
• 摩尔折射率: 100.8831 cm^3
• 极化性: 37.137733 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3