N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(1,3-oxazol-5-yl)benzamide

• ChemBase编号: 634585
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(=O)(N(CC1CCN(Cc2oc(cc2)C)CC1)C)c1ccc(c2ocnc2)cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)c1ccc(cc1)c1cnco1)C
• InChI: InChI=1S/C23H27N3O3/c1-17-3-8-21(29-17)15-26-11-9-18(10-12-26)14-25(2)23(27)20-6-4-19(5-7-20)22-13-24-16-28-22/h3-8,13,16,18H,9-12,14-15H2,1-2H3
• InChIKey: IWHPVTWVQNYNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(1,3-oxazol-5-yl)benzamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(1,3-oxazol-5-yl)benzamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-4-(1,3-oxazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5799494
• LogD (pH = 7.4): 1.1793114
• Log P: 2.252044
• 摩尔折射率: 113.0752 cm^3
• 极化性: 43.84483 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.69
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 6