N-(oxolan-2-ylmethyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 711973
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCC1OCCC1)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1)NCC1CCCO1
• InChI: InChI=1S/C29H32N4O3/c34-28(32-19-26-8-4-17-35-26)21-36-27-10-9-24(29-30-13-5-14-31-29)18-25(27)20-33-15-11-23(12-16-33)22-6-2-1-3-7-22/h1-3,5-7,9-11,13-14,18,26H,4,8,12,15-17,19-21H2,(H,32,34)
• InChIKey: PCUFTZJRWQPXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-{2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: 2-[2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-4-(2-pyrimidinyl)phenoxy]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.828188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2560117
• LogD (pH = 7.4): 3.0307386
• Log P: 3.7306461
• 摩尔折射率: 151.6791 cm^3
• 极化性: 54.829308 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9