7-(5-methylthiophen-2-yl)-4-[(2R)-oxolane-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 690411
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: N1(C(=O)[C@@H]2OCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)[C@H]1CCCO1
• InChI: InChI=1S/C19H21NO4S/c1-12-4-5-17(25-12)13-9-14-11-20(19(22)16-3-2-7-23-16)6-8-24-18(14)15(21)10-13/h4-5,9-10,16,21H,2-3,6-8,11H2,1H3/t16-/m1/s1
• InChIKey: XTFLDXSVLQBHGY-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0226007
• LogD (pH = 7.4): 3.0193913
• Log P: 3.022642
• 摩尔折射率: 96.1691 cm^3
• 极化性: 38.145924 Å^3
• 极化表面积: 59.0 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: 1.94
• LOG S: -3.48
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2