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

• ChemBase编号: 675882
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)C2CN(CC2)C)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-3-4-18(26-13)15-9-16-12-22(7-8-25-19(16)17(23)10-15)20(24)14-5-6-21(2)11-14/h3-4,9-10,14,23H,5-8,11-12H2,1-2H3
• InChIKey: JDYLAQSSYBQRPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.674288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47894904
• LogD (pH = 7.4): 1.052327
• Log P: 2.2992287
• 摩尔折射率: 103.4007 cm^3
• 极化性: 40.814217 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2