1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol

• ChemBase编号: 332572
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(C1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: CC(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)CCO2)O)C
• InChI: InChI=1S/C23H29NO3/c1-16(2)11-21(25)18-4-6-23-20(13-18)15-24(8-10-27-23)14-17-3-5-22-19(12-17)7-9-26-22/h3-6,12-13,16,21,25H,7-11,14-15H2,1-2H3
• InChIKey: HEYVSMPKPBOAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
• 别名: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.459427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.383643
• LogD (pH = 7.4): 3.8790565
• Log P: 4.0954723
• 摩尔折射率: 108.3886 cm^3
• 极化性: 42.135365 Å^3
• 极化表面积: 41.93 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: 4.51
• LOG S: -4.22
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4