N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 669415
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12=NCCCn1c(CC(=O)NCC1Cc3c(OC1)c(OC)ccc3)cs2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H23N3O3S/c1-24-16-5-2-4-14-8-13(11-25-18(14)16)10-21-17(23)9-15-12-26-19-20-6-3-7-22(15)19/h2,4-5,12-13H,3,6-11H2,1H3,(H,21,23)
• InChIKey: GDIYGTNQAUCNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.304901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19705397
• LogD (pH = 7.4): 0.96832263
• Log P: 1.0577072
• 摩尔折射率: 103.585 cm^3
• 极化性: 39.367466 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5