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

• ChemBase编号: 673666
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: N(C(=O)C1CCC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)C1CCC1
• InChI: InChI=1S/C25H33N3O4S/c1-17-23(33-16-27-17)11-13-32-21-10-9-18(14-22(21)31-2)15-28(25(30)19-6-5-7-19)20-8-3-4-12-26-24(20)29/h9-10,14,16,19-20H,3-8,11-13,15H2,1-2H3,(H,26,29)/t20-/m0/s1
• InChIKey: ZQCYXYPFMDHMDK-FQEVSTJZSA-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]cyclobutanecarboxamide
• 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]cyclobutanecarboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]cyclobutanecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.9420798
• LogD (pH = 7.4): 2.943319
• Log P: 2.943335
• 摩尔折射率: 127.5513 cm^3
• 极化性: 49.34183 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
• Acid pKa: 13.914204
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1