N-[(dimethyl-1,3-thiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 542661
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1c(c(sc1C)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1sc(nc1C)C
• InChI: InChI=1S/C17H20N2O3S/c1-10-15(23-11(2)19-10)8-18-17(20)13-7-12-5-4-6-14(21-3)16(12)22-9-13/h4-6,13H,7-9H2,1-3H3,(H,18,20)
• InChIKey: MOTKTDWIWNLCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.880932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7062721
• LogD (pH = 7.4): 1.7078657
• Log P: 1.7078861
• 摩尔折射率: 88.3371 cm^3
• 极化性: 34.127216 Å^3
• 极化表面积: 60.45 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: 1.89
• LOG S: -3.24
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4