(3S)-N,N-dimethyl-1-(5-methyl-2-phenylfuran-3-carbonyl)azepan-3-amine

• ChemBase编号: 742276
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1cc(oc1c1ccccc1)C)C
• InChI: InChI=1S/C20H26N2O2/c1-15-13-18(19(24-15)16-9-5-4-6-10-16)20(23)22-12-8-7-11-17(14-22)21(2)3/h4-6,9-10,13,17H,7-8,11-12,14H2,1-3H3/t17-/m0/s1
• InChIKey: XSCNJADVFFNOET-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-(5-methyl-2-phenylfuran-3-carbonyl)azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-(5-methyl-2-phenylfuran-3-carbonyl)azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-(5-methyl-2-phenyl-3-furoyl)azepan-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.09336646
• LogD (pH = 7.4): 1.500512
• Log P: 3.1070492
• 摩尔折射率: 97.4379 cm^3
• 极化性: 38.30084 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.21
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3