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

• ChemBase编号: 728842
• 分子式: C28H31NO7
• 平均质量: 493.54824
• 单一同位素质量: 493.21005234
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)C(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H31NO7/c1-31-22-8-6-7-19(15-22)20-14-21-17-29(9-10-36-27(21)25(16-20)34-4)26(30)13-18-11-23(32-2)28(35-5)24(12-18)33-3/h6-8,11-12,14-16H,9-10,13,17H2,1-5H3
• InChIKey: OAXOFQNMBVMJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 9-methoxy-7-(3-methoxyphenyl)-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): 3.5055497
• LogD (pH = 7.4): 3.5055497
• Log P: 3.5055497
• 摩尔折射率: 135.5402 cm^3
• 极化性: 53.812668 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.56
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 3