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

• ChemBase编号: 615287
• 分子式: C28H30F3N3O4S
• 平均质量: 561.6157096
• 单一同位素质量: 561.19091212
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccccc1C(F)(F)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H30F3N3O4S/c1-18-25(39-17-33-18)12-14-38-23-11-10-19(15-24(23)37-2)16-34(22-9-5-6-13-32-26(22)35)27(36)20-7-3-4-8-21(20)28(29,30)31/h3-4,7-8,10-11,15,17,22H,5-6,9,12-14,16H2,1-2H3,(H,32,35)/t22-/m0/s1
• InChIKey: JNMRFVUFDOIDTR-QFIPXVFZSA-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)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.391947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.449738
• LogD (pH = 7.4): 4.4509735
• Log P: 4.450993
• 摩尔折射率: 142.1953 cm^3
• 极化性: 53.178825 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -6.1
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8