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

• ChemBase编号: 375551
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(Cn2nccc2)ccc1)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C27H27N5O4/c1-18-23(16-28-25(33)20-8-4-7-19(15-20)17-32-13-6-12-29-32)31-27(36-18)21-9-2-3-10-22(21)30-26(34)24-11-5-14-35-24/h2-4,6-10,12-13,15,24H,5,11,14,16-17H2,1H3,(H,28,33)(H,30,34)
• InChIKey: ODDIXIWOYCJFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.853279
• LogD (pH = 7.4): 2.8533857
• Log P: 2.853406
• 摩尔折射率: 157.2029 cm^3
• 极化性: 51.15839 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 2
• Log P: 1.11
• LOG S: -6.65
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 8