(3S)-N,N-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]azepan-3-amine

• ChemBase编号: 757901
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccc(cc1)c1cnco1)C
• InChI: InChI=1S/C18H23N3O2/c1-20(2)16-5-3-4-10-21(12-16)18(22)15-8-6-14(7-9-15)17-11-19-13-23-17/h6-9,11,13,16H,3-5,10,12H2,1-2H3/t16-/m0/s1
• InChIKey: RDQGAYYVUZDUJR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4912877
• LogD (pH = 7.4): 0.10259601
• Log P: 1.7091339
• 摩尔折射率: 90.4842 cm^3
• 极化性: 35.627735 Å^3
• 极化表面积: 49.58 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: 0.76
• LOG S: -2.13
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3