N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 377749
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: c1(CC(=O)N2CCC(C(N(C(=O)c3cscc3)C)Cc3cc(OC)ccc3)CC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccsc1)C)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C27H33N3O4S/c1-18-24(19(2)34-28-18)16-26(31)30-11-8-21(9-12-30)25(15-20-6-5-7-23(14-20)33-4)29(3)27(32)22-10-13-35-17-22/h5-7,10,13-14,17,21,25H,8-9,11-12,15-16H2,1-4H3
• InChIKey: GCRLZHWMARQYGE-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-(3-methoxyphenyl)ethyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylthiophene-3-carboxamide
• 别名: N-[1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2109807
• LogD (pH = 7.4): 3.2110276
• Log P: 3.2110283
• 摩尔折射率: 137.982 cm^3
• 极化性: 51.95881 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.91
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7