7-(oxolane-2-amido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 594044
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)Nc1sccc1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)Nc1cccs1
• InChI: InChI=1S/C19H21N3O3S/c23-18(16-3-1-9-25-16)20-15-6-5-13-7-8-22(12-14(13)11-15)19(24)21-17-4-2-10-26-17/h2,4-6,10-11,16H,1,3,7-9,12H2,(H,20,23)(H,21,24)
• InChIKey: YBUJWZSKYCNYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxolane-2-amido)-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-(oxolane-2-amido)-N-(thiophen-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-[(tetrahydro-2-furanylcarbonyl)amino]-N-2-thienyl-3,4-dihydro-2(1H)-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.69306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7169023
• LogD (pH = 7.4): 2.7166948
• Log P: 2.7169049
• 摩尔折射率: 102.1817 cm^3
• 极化性: 37.951973 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -5.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3