N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 599052
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCC1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-23(13-17-11-18(22-27-17)15-5-4-8-21-12-15)20(25)19-7-6-16(26-19)14-24-9-2-3-10-24/h4-8,11-12H,2-3,9-10,13-14H2,1H3
• InChIKey: WHQLEEBMKHVBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-5-(1-pyrrolidinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96219426
• LogD (pH = 7.4): 0.8034634
• Log P: 1.4231031
• 摩尔折射率: 101.8213 cm^3
• 极化性: 39.351 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.46
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6