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

• ChemBase编号: 338999
• 分子式: C23H31N3O5S
• 平均质量: 461.57434
• 单一同位素质量: 461.19844211
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)COC)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1scnc1C
• InChI: InChI=1S/C23H31N3O5S/c1-16-21(32-15-25-16)9-11-31-19-8-7-17(12-20(19)30-3)13-26(22(27)14-29-2)18-6-4-5-10-24-23(18)28/h7-8,12,15,18H,4-6,9-11,13-14H2,1-3H3,(H,24,28)/t18-/m0/s1
• InChIKey: YCPHPOUOLUEHKB-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.810322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5435935
• LogD (pH = 7.4): 1.5448327
• Log P: 1.5448487
• 摩尔折射率: 122.0045 cm^3
• 极化性: 47.113487 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.38
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 8