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

• ChemBase编号: 474823
• 分子式: C30H37N3O5S
• 平均质量: 551.69688
• 单一同位素质量: 551.2453923
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CCc1c(OC)cccc1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C30H37N3O5S/c1-21-28(39-20-32-21)15-17-38-26-13-11-22(18-27(26)37-3)19-33(24-9-6-7-16-31-30(24)35)29(34)14-12-23-8-4-5-10-25(23)36-2/h4-5,8,10-11,13,18,20,24H,6-7,9,12,14-17,19H2,1-3H3,(H,31,35)/t24-/m0/s1
• InChIKey: GRHUIPMKJYCUHC-DEOSSOPVSA-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)-3-(2-methoxyphenyl)-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)-3-(2-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-3-(2-methoxyphenyl)-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.7390785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8389523
• LogD (pH = 7.4): 3.8401914
• Log P: 3.8402076
• 摩尔折射率: 151.3372 cm^3
• 极化性: 58.483803 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.16
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 10