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

• ChemBase编号: 525306
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(cc(oc1CC)C(=O)NCC1CN(CC1)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C18H29N3O2/c1-3-16-15(13-21-7-4-5-8-21)10-17(23-16)18(22)19-11-14-6-9-20(2)12-14/h10,14H,3-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: CSECGMACPUFGRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.490661
• LogD (pH = 7.4): -1.0999441
• Log P: 1.2614818
• 摩尔折射率: 93.7507 cm^3
• 极化性: 35.48725 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.82
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6