N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 663220
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H15N3O3S/c21-15(13-10-19-17-20(16(13)22)7-8-24-17)18-9-12-6-5-11-3-1-2-4-14(11)23-12/h1-4,7-8,10,12H,5-6,9H2,(H,18,21)/t12-/m1/s1
• InChIKey: AASYLUSCFXQKNW-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.707909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0794642
• LogD (pH = 7.4): 2.079464
• Log P: 2.0794642
• 摩尔折射率: 90.7415 cm^3
• 极化性: 34.778778 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: 0.01
• LOG S: -3.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3