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

• ChemBase编号: 401894
• 分子式: C27H37N3O4S
• 平均质量: 499.66538
• 单一同位素质量: 499.25047768
• SMILES: N(C(=O)CC1CCCC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)CC1CCCC1
• InChI: InChI=1S/C27H37N3O4S/c1-19-25(35-18-29-19)12-14-34-23-11-10-21(15-24(23)33-2)17-30(22-9-5-6-13-28-27(22)32)26(31)16-20-7-3-4-8-20/h10-11,15,18,20,22H,3-9,12-14,16-17H2,1-2H3,(H,28,32)/t22-/m0/s1
• InChIKey: SXFJYGLFLXMXNW-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5752497
• LogD (pH = 7.4): 3.5764894
• Log P: 3.5765052
• 摩尔折射率: 136.7274 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.39
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9