2-(dimethyl-1,2-oxazol-4-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 749184
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: c1(c(onc1C)C)CC(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C22H25N3O3S/c1-15-19(16(2)28-24-15)11-22(26)23-8-9-25-12-17-5-3-4-6-20(17)27-21(13-25)18-7-10-29-14-18/h3-7,10,14,21H,8-9,11-13H2,1-2H3,(H,23,26)
• InChIKey: RDMDBQXBEXTDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.031346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1173059
• LogD (pH = 7.4): 2.5325642
• Log P: 2.701808
• 摩尔折射率: 113.7822 cm^3
• 极化性: 43.25315 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.9
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6