5-(1H-imidazol-1-ylmethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 378006
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(oc(cc1)Cn1cncc1)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H22N4O2/c1-23-12-16-5-3-2-4-15(16)10-17(23)11-22-20(25)19-7-6-18(26-19)13-24-9-8-21-14-24/h2-9,14,17H,10-13H2,1H3,(H,22,25)
• InChIKey: RENGSIVATYLJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.235077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53921795
• LogD (pH = 7.4): 1.4212267
• Log P: 1.7002623
• 摩尔折射率: 100.3771 cm^3
• 极化性: 37.798 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.66
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5