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

• ChemBase编号: 791256
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3O3S/c22-16-10-14(21-6-8-25-18(21)20-16)17(23)19-11-12-5-7-24-15-4-2-1-3-13(15)9-12/h1-4,6,8,10,12H,5,7,9,11H2,(H,19,23)
• InChIKey: ZJRHPVPPYJUUMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.872954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8203417
• LogD (pH = 7.4): 1.8203421
• Log P: 1.8203421
• 摩尔折射率: 97.2093 cm^3
• 极化性: 36.688175 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: 1.77
• LOG S: -3.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3