N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 354219
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)Cc3c(onc3C)C)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1)Cc1c(C)onc1C
• InChI: InChI=1S/C27H33N3O4/c1-18-24(20(3)34-28-18)17-26(31)30-13-10-22(11-14-30)25(16-21-8-6-5-7-9-21)29(4)27(32)23-12-15-33-19(23)2/h5-9,12,15,22,25H,10-11,13-14,16-17H2,1-4H3
• InChIKey: JRUYXTXWBONWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-(1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-2-phenylethyl)-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.928017
• LogD (pH = 7.4): 2.9280639
• Log P: 2.9280643
• 摩尔折射率: 132.0761 cm^3
• 极化性: 49.399704 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.4
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 7