1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 787248
• 分子式: C24H24ClNO4
• 平均质量: 425.90466
• 单一同位素质量: 425.13938593
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2occc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCc2ccco2)c2c(c1)CN(CCO2)C(=O)C(C)C
• InChI: InChI=1S/C24H24ClNO4/c1-16(2)24(27)26-8-10-29-23-19(14-26)11-18(17-5-3-6-20(25)12-17)13-22(23)30-15-21-7-4-9-28-21/h3-7,9,11-13,16H,8,10,14-15H2,1-2H3
• InChIKey: WVWUDEDNWKUPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 7-(3-chlorophenyl)-9-(2-furylmethoxy)-4-isobutyryl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.934181
• LogD (pH = 7.4): 4.934181
• Log P: 4.934181
• 摩尔折射率: 115.9752 cm^3
• 极化性: 46.14551 Å^3
• 极化表面积: 51.91 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: 0
• Log P: 5.05
• LOG S: -5.54
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4