N-(isoquinolin-5-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 456719
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H23N3O3/c1-23(13-17-4-2-3-16-12-22-6-5-20(16)17)21(25)18-11-19(27-15-18)14-24-7-9-26-10-8-24/h2-6,11-12,15H,7-10,13-14H2,1H3
• InChIKey: ILOHCWQYLMHJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1111287
• LogD (pH = 7.4): 1.5428607
• Log P: 1.5506587
• 摩尔折射率: 103.8438 cm^3
• 极化性: 40.60376 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.47
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5