1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 458000
• 分子式: C28H30ClNO7
• 平均质量: 527.9933
• 单一同位素质量: 527.17107999
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C28H30ClNO7/c1-32-22-7-6-20(29)15-21(22)18-13-19-16-30(8-9-37-27(19)25(14-18)35-4)26(31)12-17-10-23(33-2)28(36-5)24(11-17)34-3/h6-7,10-11,13-15H,8-9,12,16H2,1-5H3
• InChIKey: DFJHZLQCDWGNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.1095943
• LogD (pH = 7.4): 4.1095943
• Log P: 4.1095943
• 摩尔折射率: 140.345 cm^3
• 极化性: 55.6865 Å^3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.5
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 3