N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 500064
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(nnc1C)SCCNC(=O)C1Cc2c(OC1)cc(cc2)OC)CC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-22-12(2)20-21-18(22)26-8-7-19-17(23)14-9-13-5-6-15(24-3)10-16(13)25-11-14/h5-6,10,14H,4,7-9,11H2,1-3H3,(H,19,23)
• InChIKey: PNMWVBLLVLCYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.082486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4164231
• LogD (pH = 7.4): 1.4168699
• Log P: 1.4168755
• 摩尔折射率: 103.4812 cm^3
• 极化性: 39.04663 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.68
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7