N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 623820
• 分子式: C27H29NO4
• 平均质量: 431.52346
• 单一同位素质量: 431.20965841
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C27H29NO4/c1-30-23-13-7-21(8-14-23)25-15-16-26(32-25)27(29)28(22-9-10-22)17-19-5-11-24(12-6-19)31-18-20-3-2-4-20/h5-8,11-16,20,22H,2-4,9-10,17-18H2,1H3
• InChIKey: VAPBDSZYXNONDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9985523
• LogD (pH = 7.4): 4.9985523
• Log P: 4.9985523
• 摩尔折射率: 123.6276 cm^3
• 极化性: 48.890976 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 5.85
• LOG S: -7.32
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 8