N-{[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 366864
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c2c(ccc1CN1CC(=CCC1)CNC(=O)c1occc1)cccc2
• Canonical SMILES: O=C(c1ccco1)NCC1=CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H21N3O2/c25-21(20-8-4-12-26-20)22-13-16-5-3-11-24(14-16)15-18-10-9-17-6-1-2-7-19(17)23-18/h1-2,4-10,12H,3,11,13-15H2,(H,22,25)
• InChIKey: BTJRBGONTQSXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(quinolin-2-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}furan-2-carboxamide
• 别名: N-{[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.027596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6900069
• LogD (pH = 7.4): 2.1765997
• Log P: 2.3870971
• 摩尔折射率: 101.3238 cm^3
• 极化性: 39.6997 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: 2.1
• LOG S: -3.53
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5