4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 849541
• 分子式: C27H28ClNO4
• 平均质量: 465.96852
• 单一同位素质量: 465.17068606
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C/C(=C/c1ccccc1)/Cl)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H28ClNO4/c1-30-24-11-7-10-23(27(24)32-3)20-15-21-17-29(12-13-33-26(21)25(16-20)31-2)18-22(28)14-19-8-5-4-6-9-19/h4-11,14-16H,12-13,17-18H2,1-3H3/b22-14-
• InChIKey: YPAOGDLVFBWMEK-HMAPJEAMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-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): 4.5590706
• LogD (pH = 7.4): 5.3047123
• Log P: 5.3308096
• 摩尔折射率: 133.2681 cm^3
• 极化性: 52.61322 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.96
• LOG S: -5.16
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4