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

• ChemBase编号: 553569
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)ncoc1C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ncoc1C)CC1CCCO1
• InChI: InChI=1S/C19H31N3O4/c1-15-18(20-14-26-15)19(23)22(13-17-4-3-10-25-17)12-16-5-7-21(8-6-16)9-11-24-2/h14,16-17H,3-13H2,1-2H3
• InChIKey: UMRRUIXZDMCLMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4482024
• LogD (pH = 7.4): -0.783484
• Log P: 0.65756166
• 摩尔折射率: 99.9842 cm^3
• 极化性: 38.195248 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.67
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8