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

• ChemBase编号: 704050
• 分子式: C27H37N3O4S
• 平均质量: 499.66538
• 单一同位素质量: 499.25047768
• SMILES: N(C(=O)C1CCCCC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)C1CCCCC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H37N3O4S/c1-19-25(35-18-29-19)13-15-34-23-12-11-20(16-24(23)33-2)17-30(22-10-6-7-14-28-26(22)31)27(32)21-8-4-3-5-9-21/h11-12,16,18,21-22H,3-10,13-15,17H2,1-2H3,(H,28,31)/t22-/m0/s1
• InChIKey: TVZLPBWLVWBDMR-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]cyclohexanecarboxamide
• 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]cyclohexanecarboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.013754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8312163
• LogD (pH = 7.4): 3.8324566
• Log P: 3.8324726
• 摩尔折射率: 136.7533 cm^3
• 极化性: 53.014183 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.92
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8