N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 705949
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: S1(=O)(=O)CC(NC(=O)c2noc(c2)CN2Cc3c(CC2)cccc3)C=C1
• Canonical SMILES: O=C(c1noc(c1)CN1CCc2c(C1)cccc2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H19N3O4S/c22-18(19-15-6-8-26(23,24)12-15)17-9-16(25-20-17)11-21-7-5-13-3-1-2-4-14(13)10-21/h1-4,6,8-9,15H,5,7,10-12H2,(H,19,22)
• InChIKey: CWTWBEZQYVVTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.332058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2829102
• LogD (pH = 7.4): 0.51600873
• Log P: 0.51996577
• 摩尔折射率: 97.9066 cm^3
• 极化性: 37.454685 Å^3
• 极化表面积: 92.51 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: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.57
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4