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

• ChemBase编号: 433180
• 分子式: C27H33N3O5S2
• 平均质量: 543.69802
• 单一同位素质量: 543.18616317
• SMILES: N(C(=O)Cc1nc(sc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(CN([C@H]2CCCCNC2=O)C(=O)Cc2csc(n2)C)cc(c1OCCc1cscc1)OC
• InChI: InChI=1S/C27H33N3O5S2/c1-18-29-21(17-37-18)14-25(31)30(22-6-4-5-9-28-27(22)32)15-20-12-23(33-2)26(24(13-20)34-3)35-10-7-19-8-11-36-16-19/h8,11-13,16-17,22H,4-7,9-10,14-15H2,1-3H3,(H,28,32)/t22-/m0/s1
• InChIKey: IGWPYZJSEFCTHF-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.512652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.419829
• LogD (pH = 7.4): 3.4211688
• Log P: 3.4211862
• 摩尔折射率: 143.4247 cm^3
• 极化性: 55.345642 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.85
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 9