5-ethyl-N-(morpholin-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 667860
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(cc(oc1CC)C(=O)NCC1OCCNC1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCC1CNCCO1
• InChI: InChI=1S/C17H27N3O3/c1-2-15-13(12-20-6-3-4-7-20)9-16(23-15)17(21)19-11-14-10-18-5-8-22-14/h9,14,18H,2-8,10-12H2,1H3,(H,19,21)
• InChIKey: KEMKNXVQCJALEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(morpholin-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-(morpholin-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-(morpholin-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.21784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.630476
• LogD (pH = 7.4): -1.1482196
• Log P: 0.65395
• 摩尔折射率: 89.6505 cm^3
• 极化性: 34.354755 Å^3
• 极化表面积: 66.74 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: 2
• Log P: -0.02
• LOG S: -2.84
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 6