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

• ChemBase编号: 559589
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)N1CCNC1=O)c1cccc(c1)OC
• InChI: InChI=1S/C28H29N3O5/c1-34-24-5-3-4-20(16-24)21-15-22-18-30(12-13-36-27(22)25(17-21)35-2)26(32)14-19-6-8-23(9-7-19)31-11-10-29-28(31)33/h3-9,15-17H,10-14,18H2,1-2H3,(H,29,33)
• InChIKey: JTXGZEBRIWEXCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7989454
• LogD (pH = 7.4): 2.7989454
• Log P: 2.7989454
• 摩尔折射率: 135.7339 cm^3
• 极化性: 53.382507 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.96
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4