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

• ChemBase编号: 538440
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1C[C@@H](O[C@@H](C1)C)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C24H30N2O3S/c1-17-13-25(14-18(2)29-17)15-19-8-9-22-20(12-19)16-26(10-11-28-22)24(27)21-6-4-5-7-23(21)30-3/h4-9,12,17-18H,10-11,13-16H2,1-3H3/t17-,18+
• InChIKey: DJRKZEXBEUMCEE-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2328355
• LogD (pH = 7.4): 3.670009
• Log P: 3.8507786
• 摩尔折射率: 123.2503 cm^3
• 极化性: 47.48808 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3