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

• ChemBase编号: 578138
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: c1(C(=O)N(Cc2nocc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(Cc1nocc1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H28ClN3O3/c1-25(15-17-10-13-28-24-17)22(27)20-14-16(23)6-7-21(20)29-19-8-11-26(12-9-19)18-4-2-3-5-18/h6-7,10,13-14,18-19H,2-5,8-9,11-12,15H2,1H3
• InChIKey: BNLRGAGJABKBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(3-isoxazolylmethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09661042
• LogD (pH = 7.4): 1.241609
• Log P: 3.2696102
• 摩尔折射率: 113.5945 cm^3
• 极化性: 43.46926 Å^3
• 极化表面积: 58.81 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: 3.02
• LOG S: -4.16
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6