N-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 650333
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(oc1CC)C(=O)NCCNC(=O)c1cnccc1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H26N4O3/c1-2-17-16(14-24-10-3-4-11-24)12-18(27-17)20(26)23-9-8-22-19(25)15-6-5-7-21-13-15/h5-7,12-13H,2-4,8-11,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: FTTWQMCMAWTGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.686202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7528188
• LogD (pH = 7.4): 0.025299309
• Log P: 0.8354516
• 摩尔折射率: 104.0886 cm^3
• 极化性: 38.877728 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8