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

• ChemBase编号: 359204
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(N(CC1=CCCN(C1)Cc1noc(c1)C)C)c1occc1
• Canonical SMILES: Cc1onc(c1)CN1CCC=C(C1)CN(C(=O)c1ccco1)C
• InChI: InChI=1S/C17H21N3O3/c1-13-9-15(18-23-13)12-20-7-3-5-14(11-20)10-19(2)17(21)16-6-4-8-22-16/h4-6,8-9H,3,7,10-12H2,1-2H3
• InChIKey: QSTCNDGBRDYUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-({1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-N-({1-[(5-methylisoxazol-3-yl)methyl]-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): -0.11750619
• LogD (pH = 7.4): 0.9528706
• Log P: 1.0172251
• 摩尔折射率: 88.8909 cm^3
• 极化性: 32.687443 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.99
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5