1-(dimethylamino)-2-{4-[3-(5-methylfuran-2-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol

• ChemBase编号: 331748
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)c1ccc(o1)C)(O)C)C
• InChI: InChI=1S/C26H30N2O4/c1-18-8-10-24(32-18)19-6-5-7-20(14-19)25(29)28-12-13-31-23-11-9-22(15-21(23)16-28)26(2,30)17-27(3)4/h5-11,14-15,30H,12-13,16-17H2,1-4H3
• InChIKey: NCRSKQSEBLGLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-{4-[3-(5-methylfuran-2-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[3-(5-methylfuran-2-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-{4-[3-(5-methyl-2-furyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-propanol

理论计算性质

JChem

• Acid pKa: 13.937313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08266605
• LogD (pH = 7.4): 1.760623
• Log P: 3.165187
• 摩尔折射率: 125.8568 cm^3
• 极化性: 49.154053 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.96
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4