4-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]phenyl}-1,3-thiazol-2-amine

• ChemBase编号: 456865
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: n1c(scc1c1ccc(c2c3c(cc(c2)C)CC(O3)CN)cc1)N
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C19H19N3OS/c1-11-6-14-8-15(9-20)23-18(14)16(7-11)12-2-4-13(5-3-12)17-10-24-19(21)22-17/h2-7,10,15H,8-9,20H2,1H3,(H2,21,22)
• InChIKey: YTUHTSQFSCSHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]phenyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]phenyl}-1,3-thiazol-2-amine
• 别名: 4-{4-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]phenyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.702105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8451422
• LogD (pH = 7.4): 1.9457264
• Log P: 3.8260856
• 摩尔折射率: 97.7745 cm^3
• 极化性: 39.866123 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.1
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3