N-(1-{1-[(dimethylcarbamoyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}propan-2-yl)furan-2-carboxamide

• ChemBase编号: 361135
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(c1occc1)NC(CC1=CCN(CC(=O)N(C)C)CC1)C
• Canonical SMILES: CC(NC(=O)c1ccco1)CC1=CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3/c1-13(18-17(22)15-5-4-10-23-15)11-14-6-8-20(9-7-14)12-16(21)19(2)3/h4-6,10,13H,7-9,11-12H2,1-3H3,(H,18,22)
• InChIKey: AFPSUQPGFNNUJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(dimethylcarbamoyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}propan-2-yl)furan-2-carboxamide
• IUPAC传统名: N-(1-{1-[(dimethylcarbamoyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}propan-2-yl)furan-2-carboxamide
• 别名: N-(2-{1-[2-(dimethylamino)-2-oxoethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1-methylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.140116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6541549
• LogD (pH = 7.4): -0.057198495
• Log P: 0.24712646
• 摩尔折射率: 90.1861 cm^3
• 极化性: 33.913498 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 0.87
• LOG S: -2.27
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6