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

• ChemBase编号: 452201
• 分子式: C27H24N4O5
• 平均质量: 484.50326
• 单一同位素质量: 484.17466989
• SMILES: n1c(oc(c1CNC(=O)CCc1cc2c(OCO2)cc1)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C27H24N4O5/c1-17-22(15-29-25(32)11-9-18-8-10-23-24(13-18)35-16-34-23)31-27(36-17)19-5-4-6-20(14-19)30-26(33)21-7-2-3-12-28-21/h2-8,10,12-14H,9,11,15-16H2,1H3,(H,29,32)(H,30,33)
• InChIKey: CNKQNAYISMQXBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.934072
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3277516
• LogD (pH = 7.4): 3.3277483
• Log P: 3.3277605
• 摩尔折射率: 142.5081 cm^3
• 极化性: 50.707165 Å^3
• 极化表面积: 115.58 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: 2.77
• LOG S: -6.01
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 8