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

• ChemBase编号: 666915
• 分子式: C24H29NO3
• 平均质量: 379.49196
• 单一同位素质量: 379.21474379
• SMILES: c12c(c(cc(c1)c1c(OC)cccc1)OC)OCCN(C2)CC1CC=CCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC1CCC=CC1)c1ccccc1OC
• InChI: InChI=1S/C24H29NO3/c1-26-22-11-7-6-10-21(22)19-14-20-17-25(16-18-8-4-3-5-9-18)12-13-28-24(20)23(15-19)27-2/h3-4,6-7,10-11,14-15,18H,5,8-9,12-13,16-17H2,1-2H3
• InChIKey: VQVUEBNQTMLSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclohex-3-en-1-ylmethyl)-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-cyclohexen-1-ylmethyl)-9-methoxy-7-(2-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): 1.6365253
• LogD (pH = 7.4): 3.3385186
• Log P: 4.6696906
• 摩尔折射率: 114.0191 cm^3
• 极化性: 45.277905 Å^3
• 极化表面积: 30.93 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: 5.47
• LOG S: -4.49
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3