4-methoxy-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 565007
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(N(Cc1nocc1)C)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C21H29N3O4/c1-15(2)24-10-7-18(8-11-24)28-20-13-16(5-6-19(20)26-4)21(25)23(3)14-17-9-12-27-22-17/h5-6,9,12-13,15,18H,7-8,10-11,14H2,1-4H3
• InChIKey: ZWODJBAVJIUHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 3-[(1-isopropyl-4-piperidinyl)oxy]-N-(3-isoxazolylmethyl)-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2487227
• LogD (pH = 7.4): 0.36708477
• Log P: 1.9265752
• 摩尔折射率: 108.0071 cm^3
• 极化性: 41.159885 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.24
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5