N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 860827
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c12=NCCCn1c(CC(=O)NCC1Cc3c(OCC1)cccc3)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCCn12)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2S/c23-18(11-16-13-25-19-20-7-3-8-22(16)19)21-12-14-6-9-24-17-5-2-1-4-15(17)10-14/h1-2,4-5,13-14H,3,6-12H2,(H,21,23)
• InChIKey: CSESLWNWPJZMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-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-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.50035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36362922
• LogD (pH = 7.4): 1.5290059
• Log P: 1.6183904
• 摩尔折射率: 101.8216 cm^3
• 极化性: 38.677353 Å^3
• 极化表面积: 53.93 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4