N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 576932
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H27N3O3/c1-19-6-2-3-15(19)4-5-18-17(21)14-11-16(23-13-14)12-20-7-9-22-10-8-20/h11,13,15H,2-10,12H2,1H3,(H,18,21)
• InChIKey: IIMOPRNIHGRLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.924006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2646875
• LogD (pH = 7.4): -1.4879202
• Log P: 0.37487394
• 摩尔折射率: 90.1369 cm^3
• 极化性: 34.42697 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.84
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6