N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 463727
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)C1OCCC1)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)C1CCCO1)C)CC1CCCC1
• InChI: InChI=1S/C23H29N3O4/c1-15-19(14-24-22(28)20-11-6-12-29-20)26-23(30-15)17-9-4-5-10-18(17)25-21(27)13-16-7-2-3-8-16/h4-5,9-10,16,20H,2-3,6-8,11-14H2,1H3,(H,24,28)(H,25,27)
• InChIKey: DDAOHJGCCXXDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)oxolane-2-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.470055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.70443
• LogD (pH = 7.4): 2.7044299
• Log P: 2.7044332
• 摩尔折射率: 124.1927 cm^3
• 极化性: 43.94001 Å^3
• 极化表面积: 93.46 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: 2
• Log P: 1.68
• LOG S: -4.95
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7