2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 726536
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(scn1)CNC(=O)CN1Cc2c(OC(C1)CC)ccc(c2)OC)c1ccccc1
• Canonical SMILES: CCC1CN(CC(=O)NCc2scnc2c2ccccc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H27N3O3S/c1-3-19-14-27(13-18-11-20(29-2)9-10-21(18)30-19)15-23(28)25-12-22-24(26-16-31-22)17-7-5-4-6-8-17/h4-11,16,19H,3,12-15H2,1-2H3,(H,25,28)
• InChIKey: IRYGPONRIUDJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.926961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0915241
• LogD (pH = 7.4): 3.7877877
• Log P: 3.8103702
• 摩尔折射率: 121.6737 cm^3
• 极化性: 48.571377 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5