1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 638590
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1cccc(c1)OC
• InChI: InChI=1S/C21H25NO4/c1-14(2)21(23)22-8-9-26-20-17(13-22)10-16(12-19(20)25-4)15-6-5-7-18(11-15)24-3/h5-7,10-12,14H,8-9,13H2,1-4H3
• InChIKey: MNRJUBNXINSCCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3877456
• LogD (pH = 7.4): 3.3877456
• Log P: 3.3877456
• 摩尔折射率: 100.6301 cm^3
• 极化性: 40.353867 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.29
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 1