4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 684491
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)oc(cc1)Cn1cncc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C21H23N3O4/c1-26-17-4-2-3-16(11-17)12-19-14-24(9-10-27-19)21(25)20-6-5-18(28-20)13-23-8-7-22-15-23/h2-8,11,15,19H,9-10,12-14H2,1H3
• InChIKey: QBRZRZPELPBWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.251719
• LogD (pH = 7.4): 1.7163038
• Log P: 1.7778949
• 摩尔折射率: 104.2378 cm^3
• 极化性: 39.513042 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6