N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 781417
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1CN(C(=O)c1oc(cc1)CN1CCCC1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCC1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-23(13-17-21-18(22-27-17)14-5-4-8-20-11-14)19(25)16-7-6-15(26-16)12-24-9-2-3-10-24/h4-8,11H,2-3,9-10,12-13H2,1H3
• InChIKey: MJHJFQQMVRKGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(1-pyrrolidinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.089225
• LogD (pH = 7.4): 0.6750642
• Log P: 1.29456
• 摩尔折射率: 111.0918 cm^3
• 极化性: 37.83537 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.17
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6