N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 348315
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nc(cs1)CNC(=O)c1cc2c(OCCO2)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N3O3S/c21-16(12-3-4-14-15(9-12)23-8-7-22-14)18-10-13-11-24-17(19-13)20-5-1-2-6-20/h3-4,9,11H,1-2,5-8,10H2,(H,18,21)
• InChIKey: QHVJOWQECLXZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.477646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2231452
• LogD (pH = 7.4): 2.223519
• Log P: 2.2235239
• 摩尔折射率: 91.7322 cm^3
• 极化性: 34.50818 Å^3
• 极化表面积: 63.69 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: 1.11
• LOG S: -2.67
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4