N-[2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 477141
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)C4OCCC4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1)C1CCCO1
• InChI: InChI=1S/C24H26N2O3/c27-22(21-7-4-14-29-21)26-13-10-17-8-9-20(15-18(17)16-26)25-23(28)24(11-12-24)19-5-2-1-3-6-19/h1-3,5-6,8-9,15,21H,4,7,10-14,16H2,(H,25,28)
• InChIKey: RBNQCSWCERRYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(oxolane-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: 1-phenyl-N-[2-(tetrahydro-2-furanylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.578361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3323824
• LogD (pH = 7.4): 3.3323822
• Log P: 3.3323824
• 摩尔折射率: 112.7794 cm^3
• 极化性: 42.92178 Å^3
• 极化表面积: 58.64 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: 2.46
• LOG S: -5.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4