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

• ChemBase编号: 819806
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N(C(c1nocc1)C)C)C1CC1
• InChI: InChI=1S/C22H27N3O4/c1-15(20-10-13-28-23-20)24(2)21(26)17-4-3-5-19(14-17)29-18-8-11-25(12-9-18)22(27)16-6-7-16/h3-5,10,13-16,18H,6-9,11-12H2,1-2H3
• InChIKey: JDCHCMHUMUZTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-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): 1.886318
• LogD (pH = 7.4): 1.8863183
• Log P: 1.8863183
• 摩尔折射率: 108.5408 cm^3
• 极化性: 41.29476 Å^3
• 极化表面积: 75.88 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: 0.32
• LOG S: -3.26
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6