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: 709584
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)C)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)C
• InChI: InChI=1S/C22H29N3O4S/c1-15-21(30-14-24-15)9-11-29-19-8-7-17(12-20(19)28-3)13-25(16(2)26)18-6-4-5-10-23-22(18)27/h7-8,12,14,18H,4-6,9-11,13H2,1-3H3,(H,23,27)/t18-/m0/s1
• InChIKey: JVFHUOFHHWKZBI-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)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 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]acetamide
• 别名: 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: 13.831275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.717715
• LogD (pH = 7.4): 1.7189543
• Log P: 1.7189703
• 摩尔折射率: 115.5511 cm^3
• 极化性: 44.556587 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.44
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7