methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine

• ChemBase编号: 314309
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: n1c(c(sc1)CCN(Cc1cc2c(OC(C2)C)cc1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CC(O2)C)CCc1scnc1C
• InChI: InChI=1S/C17H22N2OS/c1-12-8-15-9-14(4-5-16(15)20-12)10-19(3)7-6-17-13(2)18-11-21-17/h4-5,9,11-12H,6-8,10H2,1-3H3
• InChIKey: KOXMSXDORQABNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine
• 别名: N-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.040798094
• LogD (pH = 7.4): 1.5625126
• Log P: 3.1491716
• 摩尔折射率: 87.8543 cm^3
• 极化性: 33.65288 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.11
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5