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

• ChemBase编号: 687960
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N(CC1=CCCN(C1)CCc1ncccc1)C)c1occc1
• Canonical SMILES: CN(C(=O)c1ccco1)CC1=CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-21(19(23)18-8-5-13-24-18)14-16-6-4-11-22(15-16)12-9-17-7-2-3-10-20-17/h2-3,5-8,10,13H,4,9,11-12,14-15H2,1H3
• InChIKey: AVBPMFOEXFBDEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0556052
• LogD (pH = 7.4): 0.7188907
• Log P: 1.4724588
• 摩尔折射率: 94.8417 cm^3
• 极化性: 35.78003 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.79
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6