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

• ChemBase编号: 721364
• 分子式: C27H30FN3O4S
• 平均质量: 511.6082032
• 单一同位素质量: 511.19410568
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC)c1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccccc1F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H30FN3O4S/c1-18-25(36-17-30-18)12-14-35-23-11-10-19(15-24(23)34-2)16-31(22-9-5-6-13-29-26(22)32)27(33)20-7-3-4-8-21(20)28/h3-4,7-8,10-11,15,17,22H,5-6,9,12-14,16H2,1-2H3,(H,29,32)/t22-/m0/s1
• InChIKey: XSOUXNQVHMUVNM-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.141052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7145915
• LogD (pH = 7.4): 3.71583
• Log P: 3.7158465
• 摩尔折射率: 136.438 cm^3
• 极化性: 51.769756 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.66
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8