N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 606401
• 分子式: C24H29N5O5S
• 平均质量: 499.58256
• 单一同位素质量: 499.18894005
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCc2c(ncs2)C)OC)nonc1C
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1nonc1C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C24H29N5O5S/c1-15-21(35-14-26-15)9-11-33-19-8-7-17(12-20(19)32-3)13-29(18-6-4-5-10-25-23(18)30)24(31)22-16(2)27-34-28-22/h7-8,12,14,18H,4-6,9-11,13H2,1-3H3,(H,25,30)/t18-/m0/s1
• InChIKey: YGHUQROFOMGVBO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-4-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-4-methyl-N-[(3S)-2-oxo-3-azepanyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.267805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6779553
• LogD (pH = 7.4): 1.6791941
• Log P: 1.6792104
• 摩尔折射率: 130.8117 cm^3
• 极化性: 49.076824 Å^3
• 极化表面积: 119.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.95
• 极化表面积: 119.68 Å^2
• 可自由旋转的化学键: 8