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

• ChemBase编号: 817337
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O3/c1-18-24(31-17-26-18)25(29)28(16-23-7-4-12-30-23)15-19-8-10-27(11-9-19)22-13-20-5-2-3-6-21(20)14-22/h2-3,5-6,17,19,22-23H,4,7-16H2,1H3
• InChIKey: YPRJOKKBYJUSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.107889
• LogD (pH = 7.4): 0.15819654
• Log P: 2.2832868
• 摩尔折射率: 120.9794 cm^3
• 极化性: 46.170036 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.22
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6