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

• ChemBase编号: 708366
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(scc1C)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCc1scc(n1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-11-24-16(20-12)7-4-8-19-18(21)14-9-13-5-3-6-15(22-2)17(13)23-10-14/h3,5-6,11,14H,4,7-10H2,1-2H3,(H,19,21)
• InChIKey: ONWOOKITMICGGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.100523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.050915
• LogD (pH = 7.4): 2.0512185
• Log P: 2.0512223
• 摩尔折射率: 92.8937 cm^3
• 极化性: 36.042175 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.96
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6