N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 825350
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H15N3O3S/c21-15-9-13(20-7-8-24-17(20)19-15)16(22)18-10-12-6-5-11-3-1-2-4-14(11)23-12/h1-4,7-9,12H,5-6,10H2,(H,18,22)/t12-/m1/s1
• InChIKey: ZJDZVKWJWOLBLY-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.760736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.817144
• LogD (pH = 7.4): 1.8171443
• Log P: 1.8171443
• 摩尔折射率: 92.1705 cm^3
• 极化性: 34.779167 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3