1-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one

• ChemBase编号: 544937
• 分子式: C30H32N2O6
• 平均质量: 516.58488
• 单一同位素质量: 516.22603675
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CN1CC(CC1=O)c1ccccc1)c1c(OC)cccc1OC
• InChI: InChI=1S/C30H32N2O6/c1-35-24-10-7-11-25(36-2)29(24)21-14-23-18-31(12-13-38-30(23)26(15-21)37-3)28(34)19-32-17-22(16-27(32)33)20-8-5-4-6-9-20/h4-11,14-15,22H,12-13,16-19H2,1-3H3
• InChIKey: AVCYUPXGTKUIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• 别名: 1-{2-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.406782
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.830725
• LogD (pH = 7.4): 2.830725
• Log P: 2.830725
• 摩尔折射率: 143.054 cm^3
• 极化性: 56.628017 Å^3
• 极化表面积: 77.54 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: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.21
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 4