3-{methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 421232
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc2c(n1C)cccc2)CN(CCC(=O)NCc1sccc1)C
• Canonical SMILES: O=C(NCc1cccs1)CCN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H22N4OS/c1-21(10-9-18(23)19-12-14-6-5-11-24-14)13-17-20-15-7-3-4-8-16(15)22(17)2/h3-8,11H,9-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: CNHPALXDJWJAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-{methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-{methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.44594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2733411
• LogD (pH = 7.4): 1.9099923
• Log P: 2.2668273
• 摩尔折射率: 96.7403 cm^3
• 极化性: 38.432453 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7