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

• ChemBase编号: 620186
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: N1(C(=O)CSc2ccccc2)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)CSc1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c1-18-13-25(14-19(2)29-18)15-20-8-9-23-21(12-20)16-26(10-11-28-23)24(27)17-30-22-6-4-3-5-7-22/h3-9,12,18-19H,10-11,13-17H2,1-2H3/t18-,19+
• InChIKey: BTMXUOPBCSHZKM-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-(phenylsulfanyl)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-(phenylsulfanyl)ethanone
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-[(phenylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.775822
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7418809
• LogD (pH = 7.4): 3.1790679
• Log P: 3.3598452
• 摩尔折射率: 122.2263 cm^3
• 极化性: 47.705757 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5