N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 386971
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(sc(nc1C)C)CC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-11-16(22-12(2)19-11)9-17(20)18-10-14-8-7-13-5-3-4-6-15(13)21-14/h3-6,14H,7-10H2,1-2H3,(H,18,20)/t14-/m1/s1
• InChIKey: KMHVALQXOMLVRZ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.248979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.259788
• LogD (pH = 7.4): 2.2616448
• Log P: 2.2616684
• 摩尔折射率: 86.2422 cm^3
• 极化性: 33.352932 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: 2.3
• LOG S: -3.47
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4