5-(1H-imidazol-1-ylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 862337
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(oc(cc1)Cn1cncc1)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H21N3O4/c1-25-16-3-2-15-8-14(12-26-19(15)9-16)10-22-20(24)18-5-4-17(27-18)11-23-7-6-21-13-23/h2-7,9,13-14H,8,10-12H2,1H3,(H,22,24)
• InChIKey: YEDKJRBKYWQDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.251654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9621017
• LogD (pH = 7.4): 1.4266865
• Log P: 1.4882776
• 摩尔折射率: 99.7008 cm^3
• 极化性: 37.66249 Å^3
• 极化表面积: 78.52 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: 1
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6