4-[3-(dimethylamino)propyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 560778
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H26N2O2S/c1-14-5-6-18(24-14)15-11-16-13-21(8-4-7-20(2)3)9-10-23-19(16)17(22)12-15/h5-6,11-12,22H,4,7-10,13H2,1-3H3
• InChIKey: AFBQATXIYVGIHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.301335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5354939
• LogD (pH = 7.4): 1.161392
• Log P: 2.6869347
• 摩尔折射率: 101.0427 cm^3
• 极化性: 40.035446 Å^3
• 极化表面积: 35.94 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: 3.06
• LOG S: -3.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5