3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 597561
• 分子式: C21H27ClN4O4
• 平均质量: 434.91648
• 单一同位素质量: 434.17208304
• SMILES: c1(noc(c1)C)C(=O)N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C21H27ClN4O4/c1-14-12-18(24-30-14)21(28)26-9-6-16(7-10-26)29-19-5-4-15(13-17(19)22)20(27)23-8-11-25(2)3/h4-5,12-13,16H,6-11H2,1-3H3,(H,23,27)
• InChIKey: WFTHTFSJRYVFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.317367
• LogD (pH = 7.4): 0.43120962
• Log P: 1.570412
• 摩尔折射率: 115.9327 cm^3
• 极化性: 43.370487 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.34
• LOG S: -4.54
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6