7-(5-methylthiophen-2-yl)-4-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 421094
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N1CCCC1
• InChI: InChI=1S/C19H22N2O3S/c1-13-4-5-17(25-13)14-10-15-12-21(19(23)20-6-2-3-7-20)8-9-24-18(15)16(22)11-14/h4-5,10-11,22H,2-3,6-9,12H2,1H3
• InChIKey: DJAQRENDVOHASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-(pyrrolidin-1-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.520992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0985725
• LogD (pH = 7.4): 3.0953622
• Log P: 3.0986137
• 摩尔折射率: 98.4405 cm^3
• 极化性: 38.58449 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1