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

• ChemBase编号: 681543
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3O3S/c22-16(14-11-20-18-21(17(14)23)6-8-25-18)19-10-12-5-7-24-15-4-2-1-3-13(15)9-12/h1-4,6,8,11-12H,5,7,9-10H2,(H,19,22)
• InChIKey: YNLJFSGVHHPRNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.825445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0826619
• LogD (pH = 7.4): 2.0826619
• Log P: 2.082662
• 摩尔折射率: 95.7803 cm^3
• 极化性: 36.687786 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: 0.36
• LOG S: -2.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3