methyl 4-(5-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 506687
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(noc1CN1[C@@H](C=CC[C@H]1CC=C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1onc(n1)c1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C20H23N3O3/c1-4-6-17-8-5-7-14(2)23(17)13-18-21-19(22-26-18)15-9-11-16(12-10-15)20(24)25-3/h4-5,7,9-12,14,17H,1,6,8,13H2,2-3H3/t14-,17-/m1/s1
• InChIKey: TWHDPVLVRGNDDV-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1076841
• LogD (pH = 7.4): 3.8527586
• Log P: 4.421978
• 摩尔折射率: 113.0915 cm^3
• 极化性: 38.86409 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.88
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6