N-[4-(4-{[3-(2-ethyl-1H-imidazol-1-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 367922
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: n1c(oc(c1CNC(=O)CCn1c(ncc1)CC)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)CCn1ccnc1CC)C
• InChI: InChI=1S/C26H29N5O5/c1-4-23-27-12-14-31(23)13-11-24(32)28-15-21-17(2)35-26(30-21)18-5-7-19(8-6-18)29-25(33)22-10-9-20(36-22)16-34-3/h5-10,12,14H,4,11,13,15-16H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: PCVCTUIKRYLLEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9598978
• LogD (pH = 7.4): 1.756806
• Log P: 1.9538592
• 摩尔折射率: 144.9001 cm^3
• 极化性: 50.822384 Å^3
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.43
• LOG S: -6.17
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 9