2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 773491
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)N(C(c1nocc1)C)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(C(c1nocc1)C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H24ClN3O4/c1-13(18-8-11-27-22-18)23(3)20(26)17-12-15(21)4-5-19(17)28-16-6-9-24(10-7-16)14(2)25/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3
• InChIKey: VPTLWJCYGIFUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[1-(3-isoxazolyl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7105665
• LogD (pH = 7.4): 1.7105668
• Log P: 1.7105668
• 摩尔折射率: 105.9464 cm^3
• 极化性: 40.256947 Å^3
• 极化表面积: 75.88 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: 0.72
• LOG S: -3.25
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5