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

• ChemBase编号: 409991
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(c(scn1)CNC(=O)CN1Cc2c(OC(C1)C)cccc2)c1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c1-16-12-25(13-18-9-5-6-10-19(18)27-16)14-21(26)23-11-20-22(24-15-28-20)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,23,26)
• InChIKey: HJLNRRDGILOEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-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-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-(2-methyl-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: 14.015303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.620307
• LogD (pH = 7.4): 3.4154391
• Log P: 3.4455192
• 摩尔折射率: 110.6865 cm^3
• 极化性: 44.219814 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: 3.7
• LOG S: -5.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5