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

• ChemBase编号: 345166
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CC)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: CCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1scnc1C
• InChI: InChI=1S/C23H31N3O4S/c1-4-22(27)26(18-7-5-6-11-24-23(18)28)14-17-8-9-19(20(13-17)29-3)30-12-10-21-16(2)25-15-31-21/h8-9,13,15,18H,4-7,10-12,14H2,1-3H3,(H,24,28)/t18-/m0/s1
• InChIKey: CQBGKVRKKLQDPJ-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]propanamide
• 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]propanamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.892815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4182508
• LogD (pH = 7.4): 2.41949
• Log P: 2.419506
• 摩尔折射率: 120.178 cm^3
• 极化性: 46.391037 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: 2.64
• LOG S: -3.29
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7