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

• ChemBase编号: 660982
• 分子式: C21H23N3O2S2
• 平均质量: 413.55622
• 单一同位素质量: 413.12316899
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NCc1nc(sc1)C
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCc1csc(n1)C
• InChI: InChI=1S/C21H23N3O2S2/c1-14-3-4-19-17(7-14)9-24(10-20(26-19)16-5-6-27-12-16)11-21(25)22-8-18-13-28-15(2)23-18/h3-7,12-13,20H,8-11H2,1-2H3,(H,22,25)
• InChIKey: XVSTXPSRCJJFDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2392867
• LogD (pH = 7.4): 3.1090162
• Log P: 3.1460693
• 摩尔折射率: 112.0677 cm^3
• 极化性: 43.201923 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: 3.79
• LOG S: -5.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5