2-[2-(aminomethyl)-1H,2H-naphtho[2,1-b]furan-7-yl]-N-cyclopropylpyridine-4-carboxamide

• ChemBase编号: 662377
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c(OC(C2)CN)ccc2c1ccc(c1cc(C(=O)NC3CC3)ccn1)c2
• Canonical SMILES: NCC1Oc2c(C1)c1ccc(cc1cc2)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H21N3O2/c23-12-17-11-19-18-5-1-14(9-13(18)2-6-21(19)27-17)20-10-15(7-8-24-20)22(26)25-16-3-4-16/h1-2,5-10,16-17H,3-4,11-12,23H2,(H,25,26)
• InChIKey: OLKJRQSWNHRTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-1H,2H-naphtho[2,1-b]furan-7-yl]-N-cyclopropylpyridine-4-carboxamide
• IUPAC传统名: 2-[2-(aminomethyl)-1H,2H-naphtho[2,1-b]furan-7-yl]-N-cyclopropylpyridine-4-carboxamide
• 别名: 2-[2-(aminomethyl)-1,2-dihydronaphtho[2,1-b]furan-7-yl]-N-cyclopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.541753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5032126
• LogD (pH = 7.4): 0.5828339
• Log P: 2.4630072
• 摩尔折射率: 103.6946 cm^3
• 极化性: 42.487804 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.49
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4