8-chloro-2-ethyl-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 355735
• 分子式: C21H26ClNO4
• 平均质量: 391.88844
• 单一同位素质量: 391.155036
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)OC)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2ccc(c(c2OC)OC)OC)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C21H26ClNO4/c1-5-17-13-23(11-14-6-8-16(22)10-19(14)27-17)12-15-7-9-18(24-2)21(26-4)20(15)25-3/h6-10,17H,5,11-13H2,1-4H3
• InChIKey: QHFPOSFPXFVCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-ethyl-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-chloro-2-ethyl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-chloro-2-ethyl-4-(2,3,4-trimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3838515
• LogD (pH = 7.4): 4.3337407
• Log P: 4.380048
• 摩尔折射率: 106.8447 cm^3
• 极化性: 41.8655 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.35
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2