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

• ChemBase编号: 485789
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C22H26N2O3/c1-5-7-19-9-6-8-15(2)24(19)14-20-16(3)27-21(23-20)17-10-12-18(13-11-17)22(25)26-4/h5-6,8,10-13,15,19H,1,7,9,14H2,2-4H3/t15-,19-/m1/s1
• InChIKey: OGXDJELACGRVBY-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5844212
• LogD (pH = 7.4): 3.355914
• Log P: 4.3064194
• 摩尔折射率: 118.1758 cm^3
• 极化性: 41.50181 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.55
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6