N-[3-(4-{[3-(1H-1,3-benzodiazol-1-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 766471
• 分子式: C27H25N5O4
• 平均质量: 483.5185
• 单一同位素质量: 483.19065431
• SMILES: n1c(oc(c1CNC(=O)CCn1cnc2c1cccc2)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(CCn1cnc2c1cccc2)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C27H25N5O4/c1-17-21(11-13-35-17)26(34)30-20-7-5-6-19(14-20)27-31-23(18(2)36-27)15-28-25(33)10-12-32-16-29-22-8-3-4-9-24(22)32/h3-9,11,13-14,16H,10,12,15H2,1-2H3,(H,28,33)(H,30,34)
• InChIKey: WGHIAVFULHQTFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[3-(1H-1,3-benzodiazol-1-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[3-(4-{[3-(1,3-benzodiazol-1-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• 别名: N-{3-[4-({[3-(1H-benzimidazol-1-yl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.80886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7146337
• LogD (pH = 7.4): 3.0124416
• Log P: 3.0187693
• 摩尔折射率: 145.6158 cm^3
• 极化性: 52.07184 Å^3
• 极化表面积: 115.19 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: 2.61
• LOG S: -6.66
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 8