2-{4-[(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 384174
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(Cc2cc3CN(Cc4ccc(cc4)OCCO)CCOc3cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C25H34N2O4/c1-19-14-27(15-20(2)31-19)17-22-5-8-25-23(13-22)18-26(9-11-30-25)16-21-3-6-24(7-4-21)29-12-10-28/h3-8,13,19-20,28H,9-12,14-18H2,1-2H3/t19-,20+
• InChIKey: ZFABZDDRVSTSPD-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{4-[(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethanol
• 别名: 2-(4-{[7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.107103236
• LogD (pH = 7.4): 2.6019075
• Log P: 3.0181925
• 摩尔折射率: 122.9178 cm^3
• 极化性: 48.11203 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.84
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7