N-[3-(1H-imidazol-1-yl)propyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 854490
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(ccs1)C)CNc1cc(C(=O)NCCCn2cncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1sccc1C)NCCCn1cncc1
• InChI: InChI=1S/C19H22N4OS/c1-15-6-11-25-18(15)13-22-17-5-2-4-16(12-17)19(24)21-7-3-9-23-10-8-20-14-23/h2,4-6,8,10-12,14,22H,3,7,9,13H2,1H3,(H,21,24)
• InChIKey: OBOFDKTYJBEQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-3-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 15.1217575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1043305
• LogD (pH = 7.4): 2.5693269
• Log P: 2.6380029
• 摩尔折射率: 103.5765 cm^3
• 极化性: 38.077175 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.92
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8