6-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 718330
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C20H21N3O3S/c1-14-4-2-6-16(10-14)26-13-15-5-3-7-22(12-15)18(24)17-11-21-20-23(19(17)25)8-9-27-20/h2,4,6,8-11,15H,3,5,7,12-13H2,1H3
• InChIKey: MADMGCMQSOKKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7826562
• LogD (pH = 7.4): 2.7826564
• Log P: 2.7826564
• 摩尔折射率: 105.2498 cm^3
• 极化性: 40.289097 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4