N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 671185
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C17H29N3O3/c1-13(2)15-11-16(23-18-15)17(21)19(3)12-14-5-7-20(8-6-14)9-10-22-4/h11,13-14H,5-10,12H2,1-4H3
• InChIKey: BTPYRBCYUMNIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7346562
• LogD (pH = 7.4): -0.069937356
• Log P: 1.3711084
• 摩尔折射率: 91.3548 cm^3
• 极化性: 34.52497 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: 0.05
• LOG S: -2.91
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7