N-({1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 355652
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(N(CC1=CCCN(C1)Cc1cc(C#N)ccc1)C)c1occc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC=C(C1)CN(C(=O)c1ccco1)C
• InChI: InChI=1S/C20H21N3O2/c1-22(20(24)19-8-4-10-25-19)13-18-7-3-9-23(15-18)14-17-6-2-5-16(11-17)12-21/h2,4-8,10-11H,3,9,13-15H2,1H3
• InChIKey: ZVUXRUCHRWXUFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06776485
• LogD (pH = 7.4): 1.7666118
• Log P: 2.2277427
• 摩尔折射率: 98.543 cm^3
• 极化性: 36.74049 Å^3
• 极化表面积: 60.48 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: 0
• Log P: 1.4
• LOG S: -3.1
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 5