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

• ChemBase编号: 448708
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(Cc2cc3CN(Cc4ccc(C(=O)OC)cc4)CCOc3cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C25H32N2O4/c1-18-13-27(14-19(2)31-18)16-21-6-9-24-23(12-21)17-26(10-11-30-24)15-20-4-7-22(8-5-20)25(28)29-3/h4-9,12,18-19H,10-11,13-17H2,1-3H3/t18-,19+
• InChIKey: INDXWUVVXFHCPQ-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82931966
• LogD (pH = 7.4): 3.4883976
• Log P: 3.8694427
• 摩尔折射率: 122.1876 cm^3
• 极化性: 47.551117 Å^3
• 极化表面积: 51.24 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: 6
• 质子供体: 0
• Log P: 4.48
• LOG S: -2.99
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5