N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 522778
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1nc(sc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O3S/c1-3-13-18-19-14(23-13)8-17-16(20)11-7-10-5-4-6-12(21-2)15(10)22-9-11/h4-6,11H,3,7-9H2,1-2H3,(H,17,20)
• InChIKey: YRSXASBMBGHERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.718558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3340303
• LogD (pH = 7.4): 1.3340303
• Log P: 1.334032
• 摩尔折射率: 88.0382 cm^3
• 极化性: 33.379906 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.71
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5