3,5-dimethoxy-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: 507864
• 分子式: C29H35N3O6S
• 平均质量: 553.6697
• 单一同位素质量: 553.22465686
• SMILES: N(C(=O)c1cc(cc(c1)OC)OC)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cc(OC)cc(c1)OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H35N3O6S/c1-19-27(39-18-31-19)10-12-38-25-9-8-20(13-26(25)37-4)17-32(24-7-5-6-11-30-28(24)33)29(34)21-14-22(35-2)16-23(15-21)36-3/h8-9,13-16,18,24H,5-7,10-12,17H2,1-4H3,(H,30,33)/t24-/m0/s1
• InChIKey: OXOTYJPPDVBTMB-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-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: 3,5-dimethoxy-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 3,5-dimethoxy-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: 13.564516
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.256547
• LogD (pH = 7.4): 3.257786
• Log P: 3.2578022
• 摩尔折射率: 149.148 cm^3
• 极化性: 57.1347 Å^3
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.56
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 8