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

• ChemBase编号: 471850
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(nc(cs1)CNC(=O)C1Cc2c(OC1)ccc(c2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H23N3O3S/c1-24-16-4-5-17-13(9-16)8-14(11-25-17)18(23)20-10-15-12-26-19(21-15)22-6-2-3-7-22/h4-5,9,12,14H,2-3,6-8,10-11H2,1H3,(H,20,23)
• InChIKey: LFQSIZGEEQGUFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.66639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6001964
• LogD (pH = 7.4): 2.60057
• Log P: 2.600575
• 摩尔折射率: 100.4415 cm^3
• 极化性: 38.38074 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.96
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5