1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 461173
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C18H28N2O2/c1-19(2)16-8-4-5-12-20(14-16)18(21)11-10-15-7-6-9-17(13-15)22-3/h6-7,9,13,16H,4-5,8,10-12,14H2,1-3H3/t16-/m0/s1
• InChIKey: QOPIMAUWEVGOCZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: (3S)-1-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.73358333
• LogD (pH = 7.4): 0.8600668
• Log P: 2.4670787
• 摩尔折射率: 89.8767 cm^3
• 极化性: 35.11105 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5