(3S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N,N-dimethylazepan-3-amine

• ChemBase编号: 739110
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C19H30N2O3/c1-20(2)16-7-4-5-8-21(14-16)13-15-11-18-19(12-17(15)22-3)24-10-6-9-23-18/h11-12,16H,4-10,13-14H2,1-3H3/t16-/m0/s1
• InChIKey: GUEJDOLNJOCTAT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2787236
• LogD (pH = 7.4): 0.0016149054
• Log P: 2.2588413
• 摩尔折射率: 96.718 cm^3
• 极化性: 37.888447 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.76
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4