methyl 2-{3-oxo-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]piperazin-2-yl}acetate

• ChemBase编号: 356939
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)OC)nc(oc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1coc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O5/c1-29-19(26)10-17-20(27)22-7-9-25(17)21(28)16-13-30-18(23-16)12-24-8-6-14-4-2-3-5-15(14)11-24/h2-5,13,17H,6-12H2,1H3,(H,22,27)
• InChIKey: OBZBTVSSCOHPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-oxo-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]piperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl (1-{[2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1,3-oxazol-4-yl]carbonyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 12.99735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45617947
• LogD (pH = 7.4): 0.15641996
• Log P: 0.173943
• 摩尔折射率: 107.192 cm^3
• 极化性: 41.0504 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.08
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 5