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

• ChemBase编号: 656578
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H20N2O2S/c1-11-12(2)22-16(19-11)7-8-18-17(20)14-9-13-5-3-4-6-15(13)21-10-14/h3-6,14H,7-10H2,1-2H3,(H,18,20)
• InChIKey: WFBUQJPGPJKSQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.287177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5649238
• LogD (pH = 7.4): 2.5660784
• Log P: 2.5660932
• 摩尔折射率: 86.7318 cm^3
• 极化性: 33.42835 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.11
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4