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

• ChemBase编号: 516162
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N1(C(=O)Cc2sccc2)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)Cc1cccs1
• InChI: InChI=1S/C22H28N2O3S/c1-16-12-23(13-17(2)27-16)14-18-5-6-21-19(10-18)15-24(7-8-26-21)22(25)11-20-4-3-9-28-20/h3-6,9-10,16-17H,7-8,11-15H2,1-2H3/t16-,17+
• InChIKey: LMLPSNVCRBWIHH-CALCHBBNSA-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-(thiophen-2-yl)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-(thiophen-2-yl)ethanone
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-(2-thienylacetyl)-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): 1.4976435
• LogD (pH = 7.4): 2.934831
• Log P: 3.1156082
• 摩尔折射率: 111.4327 cm^3
• 极化性: 43.311718 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: 4.51
• LOG S: -3.1
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4