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

• ChemBase编号: 499157
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1c(sc(c1C)C)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H20N2O3S/c1-10-11(2)23-16(19-10)8-18-17(20)13-6-12-4-5-14(21-3)7-15(12)22-9-13/h4-5,7,13H,6,8-9H2,1-3H3,(H,18,20)
• InChIKey: VMZFJZFZKRBVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.180189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1708083
• LogD (pH = 7.4): 2.171401
• Log P: 2.1714091
• 摩尔折射率: 88.4956 cm^3
• 极化性: 34.12785 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: 2.67
• LOG S: -3.9
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4