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

• ChemBase编号: 575845
• 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)c2)OC)OCCN(C1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-3-4-15(23-11)12-7-13-10-19(16(20)9-18)5-6-22-17(13)14(8-12)21-2/h3-4,7-8H,5-6,9-10,18H2,1-2H3
• InChIKey: RKSGESWFWQGVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6868656
• LogD (pH = 7.4): 0.99726814
• Log P: 1.8007739
• 摩尔折射率: 90.2714 cm^3
• 极化性: 36.090263 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.46
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3