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

• ChemBase编号: 825887
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC(C)C)Cc2c(OCC1)ccc(c2)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CC(CCC(=O)N1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H34N2O3/c1-16(2)5-8-22(25)24-9-10-26-21-7-6-19(11-20(21)15-24)14-23-12-17(3)27-18(4)13-23/h6-7,11,16-18H,5,8-10,12-15H2,1-4H3/t17-,18+
• InChIKey: RPUKCNMFOZJVJK-HDICACEKSA-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)-4-methylpentan-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)-4-methylpentan-1-one
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-(4-methylpentanoyl)-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): 1.627114
• LogD (pH = 7.4): 3.0643017
• Log P: 3.2450793
• 摩尔折射率: 108.1984 cm^3
• 极化性: 42.43021 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: 3.34
• LOG S: -2.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4