1-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 518979
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C28H29N3O4/c1-2-34-26(20-7-4-3-5-8-20)21-11-12-25-23(17-21)19-30(15-16-35-25)27(32)22-9-6-10-24(18-22)31-14-13-29-28(31)33/h3-12,17-18,26H,2,13-16,19H2,1H3,(H,29,33)
• InChIKey: MAVKFJMZFJXKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-(3-{[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.503722
• LogD (pH = 7.4): 3.503722
• Log P: 3.503722
• 摩尔折射率: 134.2184 cm^3
• 极化性: 51.147358 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -6.81
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4