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

• ChemBase编号: 674241
• 分子式: C24H33N3O4S
• 平均质量: 459.60152
• 单一同位素质量: 459.21917755
• SMILES: N(C(=O)C(C)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)C(C)C
• InChI: InChI=1S/C24H33N3O4S/c1-16(2)24(29)27(19-7-5-6-11-25-23(19)28)14-18-8-9-20(21(13-18)30-4)31-12-10-22-17(3)26-15-32-22/h8-9,13,15-16,19H,5-7,10-12,14H2,1-4H3,(H,25,28)/t19-/m0/s1
• InChIKey: GKXSVPRXQRBLGH-IBGZPJMESA-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)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-2-methyl-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.949444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.961237
• LogD (pH = 7.4): 2.9624765
• Log P: 2.9624925
• 摩尔折射率: 124.7525 cm^3
• 极化性: 48.226307 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: 2.95
• LOG S: -3.59
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7