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

• ChemBase编号: 324408
• 分子式: C22H22ClN3O2S
• 平均质量: 427.94698
• 单一同位素质量: 427.11212564
• SMILES: n1c(csc1CNC(=O)CN1Cc2c(OC(C1)C)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(Cl)cc2)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H22ClN3O2S/c1-15-11-26(12-17-9-18(23)7-8-20(17)28-15)13-21(27)24-10-22-25-19(14-29-22)16-5-3-2-4-6-16/h2-9,14-15H,10-13H2,1H3,(H,24,27)
• InChIKey: CQLNNXBURMQOKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.578491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7773688
• LogD (pH = 7.4): 3.9868417
• Log P: 3.9902909
• 摩尔折射率: 115.0342 cm^3
• 极化性: 46.06813 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5