4-(cyclohex-3-en-1-ylmethyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 854261
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)CC1CC=CCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC1CCC=CC1)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H31NO4/c1-27-22-11-7-10-21(25(22)29-3)19-14-20-17-26(16-18-8-5-4-6-9-18)12-13-30-24(20)23(15-19)28-2/h4-5,7,10-11,14-15,18H,6,8-9,12-13,16-17H2,1-3H3
• InChIKey: NFLDFAKKRKONEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-ylmethyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclohex-3-en-1-ylmethyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-cyclohexen-1-ylmethyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-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): 1.4894915
• LogD (pH = 7.4): 3.1960225
• Log P: 4.5120196
• 摩尔折射率: 120.4823 cm^3
• 极化性: 47.770912 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: 5.2
• LOG S: -4.18
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3