(2R)-2-{5-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propanamide

• ChemBase编号: 607123
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(c(c1)CC=C)O)OC)[C@@H](C(=O)N)C
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1n(cnc1c1ccccc1)[C@@H](C(=O)N)C
• InChI: InChI=1S/C22H23N3O3/c1-4-8-16-11-17(12-18(28-3)21(16)26)20-19(15-9-6-5-7-10-15)24-13-25(20)14(2)22(23)27/h4-7,9-14,26H,1,8H2,2-3H3,(H2,23,27)/t14-/m1/s1
• InChIKey: XMQSINWDFNHBLB-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{5-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}propanamide
• IUPAC传统名: (2R)-2-{5-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-4-phenylimidazol-1-yl}propanamide
• 别名: (2R)-2-[5-(3-allyl-4-hydroxy-5-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.624129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.343111
• LogD (pH = 7.4): 3.5496528
• Log P: 3.5558932
• 摩尔折射率: 108.8195 cm^3
• 极化性: 44.21055 Å^3
• 极化表面积: 90.37 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.44
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7