N-cyclopropyl-3-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase编号: 353373
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-2-5-18(26-13)14-10-15-12-22(7-6-19(24)21-16-3-4-16)8-9-25-20(15)17(23)11-14/h2,5,10-11,16,23H,3-4,6-9,12H2,1H3,(H,21,24)
• InChIKey: XSOJMNGQGHTWJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1118475
• LogD (pH = 7.4): 2.673324
• Log P: 2.9494092
• 摩尔折射率: 102.8723 cm^3
• 极化性: 40.814278 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.15
• LOG S: -3.75
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5