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

• ChemBase编号: 857741
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N2O3S/c1-11-12(2)24-17(20-11)6-7-19-18(21)14-8-13-4-5-15(22-3)9-16(13)23-10-14/h4-5,9,14H,6-8,10H2,1-3H3,(H,19,21)
• InChIKey: JGDRKDWFNNWYQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4072526
• LogD (pH = 7.4): 2.4084072
• Log P: 2.408422
• 摩尔折射率: 93.195 cm^3
• 极化性: 35.962406 Å^3
• 极化表面积: 60.45 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: 2.84
• LOG S: -4.15
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5