1-[3-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]imidazolidin-2-one

• ChemBase编号: 860399
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(OCC1)ccc(c2)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C26H32N4O4/c1-18-14-28(15-19(2)34-18)16-20-6-7-24-22(12-20)17-29(10-11-33-24)25(31)21-4-3-5-23(13-21)30-9-8-27-26(30)32/h3-7,12-13,18-19H,8-11,14-17H2,1-2H3,(H,27,32)/t18-,19+
• InChIKey: LGZQTZPHXQUEPO-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[3-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]imidazolidin-2-one
• 别名: 1-(3-{[7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42500052
• LogD (pH = 7.4): 1.8621738
• Log P: 2.0429435
• 摩尔折射率: 130.0747 cm^3
• 极化性: 49.735844 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.79
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4