2-(dimethyl-1,2-oxazol-4-yl)-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 427806
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: c1(CC(=O)N(Cc2cc(c(cc2)OCCc2sccc2)OC)Cc2ncccc2)c(onc1C)C
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)Cc1c(C)noc1C)Cc1ccccn1
• InChI: InChI=1S/C27H29N3O4S/c1-19-24(20(2)34-29-19)16-27(31)30(18-22-7-4-5-12-28-22)17-21-9-10-25(26(15-21)32-3)33-13-11-23-8-6-14-35-23/h4-10,12,14-15H,11,13,16-18H2,1-3H3
• InChIKey: MJUIZMWKALKLEE-UHFFFAOYSA-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-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8525798
• LogD (pH = 7.4): 3.8700714
• Log P: 3.8702993
• 摩尔折射率: 136.0048 cm^3
• 极化性: 51.751278 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -6.0
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 10