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

• ChemBase编号: 553185
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)CCO2)(O)C)C
• InChI: InChI=1S/C23H30N2O3/c1-23(26,16-24(2)3)20-5-7-22-19(13-20)15-25(9-11-28-22)14-17-4-6-21-18(12-17)8-10-27-21/h4-7,12-13,26H,8-11,14-16H2,1-3H3
• InChIKey: YKGXYIPOPVGFQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.6237 cm^3
• 极化性: 43.659798 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.937553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9265745
• LogD (pH = 7.4): 1.1939889
• Log P: 2.7837753

Provided by Chembridge

• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.58