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

• ChemBase编号: 486089
• 分子式: C25H30N4O4S2
• 平均质量: 514.6601
• 单一同位素质量: 514.17084746
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCc2c(ncs2)C)OC)nc(sc1)C
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1csc(n1)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H30N4O4S2/c1-16-23(35-15-27-16)9-11-33-21-8-7-18(12-22(21)32-3)13-29(20-6-4-5-10-26-24(20)30)25(31)19-14-34-17(2)28-19/h7-8,12,14-15,20H,4-6,9-11,13H2,1-3H3,(H,26,30)/t20-/m0/s1
• InChIKey: YJNNRHLAXHGPJN-FQEVSTJZSA-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)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-4-carboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-2-methyl-N-[(3S)-2-oxo-3-azepanyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.413427
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7395945
• LogD (pH = 7.4): 2.7408364
• Log P: 2.7408526
• 摩尔折射率: 135.4987 cm^3
• 极化性: 51.686844 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.03
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8