(3S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-N,N-dimethylazepan-3-amine

• ChemBase编号: 710454
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)c(nc(o1)C)C
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1oc(nc1C)C)C
• InChI: InChI=1S/C14H23N3O2/c1-10-13(19-11(2)15-10)14(18)17-8-6-5-7-12(9-17)16(3)4/h12H,5-9H2,1-4H3/t12-/m0/s1
• InChIKey: QEXSLHNFLZWWTP-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-N,N-dimethylazepan-3-amine
• IUPAC传统名: (3S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-N,N-dimethylazepan-3-amine
• 别名: (3S)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-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): -2.884048
• LogD (pH = 7.4): -1.2901454
• Log P: 0.31634337
• 摩尔折射率: 74.3802 cm^3
• 极化性: 28.226728 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.74
• LOG S: -1.81
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2