2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 569450
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CC(=O)N
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-3-4-15(23-11)12-7-13-9-19(10-16(18)20)5-6-22-17(13)14(8-12)21-2/h3-4,7-8H,5-6,9-10H2,1-2H3,(H2,18,20)
• InChIKey: OTKUKUZFAPNAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: 2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: 2-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.753057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7480503
• LogD (pH = 7.4): 2.1601899
• Log P: 2.16905
• 摩尔折射率: 90.5473 cm^3
• 极化性: 36.09032 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.51
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4