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

• ChemBase编号: 345271
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1c(c(sc1C)CNC(=O)C1Oc2c(CC1)cccc2)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCc2c(O1)cccc2)C
• InChI: InChI=1S/C17H20N2O2S/c1-3-13-16(22-11(2)19-13)10-18-17(20)15-9-8-12-6-4-5-7-14(12)21-15/h4-7,15H,3,8-10H2,1-2H3,(H,18,20)
• InChIKey: WDQZEOVJVYGUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2679825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8760142
• LogD (pH = 7.4): 2.877363
• Log P: 2.8773808
• 摩尔折射率: 86.2448 cm^3
• 极化性: 33.42582 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: 2.71
• LOG S: -3.82
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4