2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 505957
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(onc(c1)C)CN(Cc1ccc(OCC(=O)N2CCC(CC2)C)cc1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C21H29N3O3/c1-16-8-10-24(11-9-16)21(25)15-26-19-6-4-18(5-7-19)13-23(3)14-20-12-17(2)22-27-20/h4-7,12,16H,8-11,13-15H2,1-3H3
• InChIKey: KDKJBWSYJNVORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
• 别名: N-methyl-1-(3-methylisoxazol-5-yl)-N-{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23066586
• LogD (pH = 7.4): 1.8375884
• Log P: 2.153139
• 摩尔折射率: 105.9783 cm^3
• 极化性: 40.601276 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7