N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 458343
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(nc(cs1)CNC(=O)C1Cc2c(OC1)cc(cc2)OC)N(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H21N3O3S/c1-20(2)17-19-13(10-24-17)8-18-16(21)12-6-11-4-5-14(22-3)7-15(11)23-9-12/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,18,21)
• InChIKey: XEDUIGATELEWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.635006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1943636
• LogD (pH = 7.4): 2.194772
• Log P: 2.1947775
• 摩尔折射率: 92.9005 cm^3
• 极化性: 35.432045 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: 0.84
• LOG S: -2.45
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5