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

• ChemBase编号: 831899
• 分子式: C29H29ClN2O5
• 平均质量: 521.00396
• 单一同位素质量: 520.17649972
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CN1CC(CC1=O)c1ccccc1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C29H29ClN2O5/c1-35-25-9-8-23(30)15-24(25)20-12-22-17-31(10-11-37-29(22)26(13-20)36-2)28(34)18-32-16-21(14-27(32)33)19-6-4-3-5-7-19/h3-9,12-13,15,21H,10-11,14,16-18H2,1-2H3
• InChIKey: UFNMCYZDBNPROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylpyrrolidin-2-one
• 别名: 1-{2-[7-(5-chloro-2-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5924408
• LogD (pH = 7.4): 3.5924408
• Log P: 3.5924408
• 摩尔折射率: 141.3956 cm^3
• 极化性: 55.966732 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.12
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4