2-(dimethyl-1,2-oxazol-4-yl)-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: 515021
• 分子式: C27H34N4O5S
• 平均质量: 526.64766
• 单一同位素质量: 526.22499121
• SMILES: c1(CC(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCc2c(ncs2)C)OC)c(onc1C)C
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cc1c(C)onc1C
• InChI: InChI=1S/C27H34N4O5S/c1-17-21(19(3)36-30-17)14-26(32)31(22-7-5-6-11-28-27(22)33)15-20-8-9-23(24(13-20)34-4)35-12-10-25-18(2)29-16-37-25/h8-9,13,16,22H,5-7,10-12,14-15H2,1-4H3,(H,28,33)/t22-/m0/s1
• InChIKey: KQEOEEDUCQFPSG-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-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-(dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-4-isoxazolyl)-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: 13.50803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2474844
• LogD (pH = 7.4): 2.2487702
• Log P: 2.248787
• 摩尔折射率: 141.4562 cm^3
• 极化性: 53.686993 Å^3
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.82
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 9