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

• ChemBase编号: 682929
• 分子式: C29H30N2O5
• 平均质量: 486.5589
• 单一同位素质量: 486.21547207
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CN1CC(CC1=O)c1ccccc1)c1cccc(c1)OC
• InChI: InChI=1S/C29H30N2O5/c1-34-25-10-6-9-21(14-25)22-13-24-18-30(11-12-36-29(24)26(15-22)35-2)28(33)19-31-17-23(16-27(31)32)20-7-4-3-5-8-20/h3-10,13-15,23H,11-12,16-19H2,1-2H3
• InChIKey: FCYPJNYTXDRKKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: true
• Acid pKa: 19.406782
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9883962
• LogD (pH = 7.4): 2.9883962
• Log P: 2.9883962
• 摩尔折射率: 136.5908 cm^3
• 极化性: 54.107132 Å^3

Provided by Chembridge

• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.13