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

• ChemBase编号: 523961
• 分子式: C27H36N2O6
• 平均质量: 484.58454
• 单一同位素质量: 484.25733688
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)Cc2c(OCC1)ccc(c2)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COc1cc(CC(=O)N2CCOc3c(C2)cc(cc3)CN2C[C@H](C)O[C@@H](C2)C)cc(c1OC)OC
• InChI: InChI=1S/C27H36N2O6/c1-18-14-28(15-19(2)35-18)16-20-6-7-23-22(10-20)17-29(8-9-34-23)26(30)13-21-11-24(31-3)27(33-5)25(12-21)32-4/h6-7,10-12,18-19H,8-9,13-17H2,1-5H3/t18-,19+
• InChIKey: JVQPWRMFHPAZSG-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1117483
• LogD (pH = 7.4): 2.5489357
• Log P: 2.7297132
• 摩尔折射率: 133.9324 cm^3
• 极化性: 52.222897 Å^3
• 极化表面积: 69.7 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: 7
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.06
• 极化表面积: 69.7 Å^2
• 可自由旋转的化学键: 4