2-(2-methoxyethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 545361
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: n1c(oc2c1ccc(C(=O)N(CC1CCN(CC(C)C)CC1)C)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N(CC1CCN(CC1)CC(C)C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)14-25-10-7-17(8-11-25)15-24(3)22(26)18-5-6-19-20(13-18)28-21(23-19)9-12-27-4/h5-6,13,16-17H,7-12,14-15H2,1-4H3
• InChIKey: QCNURCNSXWXVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1,3-benzoxazole-6-carboxamide
• 别名: N-[(1-isobutyl-4-piperidinyl)methyl]-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90457696
• LogD (pH = 7.4): 0.1479318
• Log P: 2.535524
• 摩尔折射率: 111.2017 cm^3
• 极化性: 43.85205 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.84
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6