2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethan-1-one

• ChemBase编号: 550856
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)Cc1cc2OCCOc2cc1Cl)C
• InChI: InChI=1S/C18H25ClN2O3/c1-20(2)14-5-3-4-6-21(12-14)18(22)10-13-9-16-17(11-15(13)19)24-8-7-23-16/h9,11,14H,3-8,10,12H2,1-2H3/t14-/m0/s1
• InChIKey: QLWMQTAQNZEZLW-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone
• 别名: (3S)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90329957
• LogD (pH = 7.4): 0.690354
• Log P: 2.2973585
• 摩尔折射率: 94.5747 cm^3
• 极化性: 36.94084 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3