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

• ChemBase编号: 464359
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1(Cc2cc3CN(Cc4sccc4)CCOc3cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)Cc1cccs1
• InChI: InChI=1S/C21H28N2O2S/c1-16-11-23(12-17(2)25-16)13-18-5-6-21-19(10-18)14-22(7-8-24-21)15-20-4-3-9-26-20/h3-6,9-10,16-17H,7-8,11-15H2,1-2H3/t16-,17+
• InChIKey: FXCUAQINEKUBSR-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-(2-thienylmethyl)-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): 0.39104456
• LogD (pH = 7.4): 3.2223883
• Log P: 3.7788472
• 摩尔折射率: 107.0522 cm^3
• 极化性: 41.78444 Å^3
• 极化表面积: 24.94 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: 4.16
• LOG S: -2.46
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4