2-[(3,4-dimethoxyphenyl)methyl]-6-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,3-benzoxazole

• ChemBase编号: 563114
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(c(cc2)OC)OC)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C26H28N2O4/c1-5-7-20-9-6-8-17(2)28(20)26(29)19-11-12-21-23(16-19)32-25(27-21)15-18-10-13-22(30-3)24(14-18)31-4/h5-6,8,10-14,16-17,20H,1,7,9,15H2,2-4H3/t17-,20-/m1/s1
• InChIKey: NURXVXDTTCQEIK-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-6-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,3-benzoxazole
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-6-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-1,3-benzoxazole
• 别名: 6-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-2-(3,4-dimethoxybenzyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.400522
• LogD (pH = 7.4): 4.400525
• Log P: 4.400525
• 摩尔折射率: 124.7952 cm^3
• 极化性: 48.414352 Å^3
• 极化表面积: 64.8 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: 4.42
• LOG S: -5.38
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5