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

• ChemBase编号: 823128
• 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)C1Oc2c(OC1)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N3O3S/c21-16(15-10-22-13-5-1-2-6-14(13)23-15)18-9-12-11-24-17(19-12)20-7-3-4-8-20/h1-2,5-6,11,15H,3-4,7-10H2,(H,18,21)
• InChIKey: MVPBCJUFPCBBAF-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-2-carboxamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.39288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.255502
• LogD (pH = 7.4): 2.2558715
• Log P: 2.2558806
• 摩尔折射率: 90.3059 cm^3
• 极化性: 34.71881 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: 0.59
• LOG S: -2.22
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4