2-ethyl-7-methoxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 720431
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: CCC1CN(Cc2cc(OC)c3c(c2)OCO3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H25NO5/c1-4-16-12-22(11-15-9-17(23-2)5-6-18(15)27-16)10-14-7-19(24-3)21-20(8-14)25-13-26-21/h5-9,16H,4,10-13H2,1-3H3
• InChIKey: UDJNQPCOJPBLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0671716
• LogD (pH = 7.4): 3.4171064
• Log P: 3.556908
• 摩尔折射率: 101.3436 cm^3
• 极化性: 39.942238 Å^3
• 极化表面积: 49.39 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: 6
• 质子供体: 0
• Log P: 4.42
• LOG S: -1.91
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 2