N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 541395
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H25N3O4/c24-15-5-8-23(9-6-15)13-16-11-18(22-27-16)20(25)21-12-19-17-4-2-1-3-14(17)7-10-26-19/h1-4,11,15,19,24H,5-10,12-13H2,(H,21,25)
• InChIKey: QSXCNLNPNLTCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.181167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6298077
• LogD (pH = 7.4): 0.64242774
• Log P: 0.7545686
• 摩尔折射率: 101.8835 cm^3
• 极化性: 38.492275 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.62
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 5