3-methyl-N-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 836777
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)NCC2CN(Cc3nc4c(cc3)cccc4)CC2)c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCC1CCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-9-11-26-20(15)21(25)22-12-16-8-10-24(13-16)14-18-7-6-17-4-2-3-5-19(17)23-18/h2-7,9,11,16H,8,10,12-14H2,1H3,(H,22,25)
• InChIKey: ZTFGJGWMHXJYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}furan-2-carboxamide
• 别名: 3-methyl-N-{[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.556409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29010358
• LogD (pH = 7.4): 2.0416467
• Log P: 2.6692247
• 摩尔折射率: 101.0462 cm^3
• 极化性: 39.857906 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.72
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5