6-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole

• ChemBase编号: 560789
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c1(nc2c(o1)cc(C(=O)N1[C@H](C=CC[C@@H]1CC=C)CCCC)cc2)C1CC1
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)c1ccc2c(c1)oc(n2)C1CC1)CCCC
• InChI: InChI=1S/C23H28N2O2/c1-3-5-8-19-10-6-9-18(7-4-2)25(19)23(26)17-13-14-20-21(15-17)27-22(24-20)16-11-12-16/h4,6,10,13-16,18-19H,2-3,5,7-9,11-12H2,1H3/t18-,19-/m0/s1
• InChIKey: COYCEQZXAMSSTF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole
• IUPAC传统名: 6-[(2S,6S)-2-butyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole
• 别名: 6-{[(2S*,6S*)-2-allyl-6-butyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-2-cyclopropyl-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0729804
• LogD (pH = 7.4): 5.0729837
• Log P: 5.0729837
• 摩尔折射率: 108.2721 cm^3
• 极化性: 42.280777 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.32
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5