N-cyclopentyl-1-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 320632
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)c1cc2ncn(c2cc1)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C19H21N3OS/c1-21-13-20-17-10-15(6-7-18(17)21)19(23)22(16-4-2-3-5-16)11-14-8-9-24-12-14/h6-10,12-13,16H,2-5,11H2,1H3
• InChIKey: KYHSKEMWPLAFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclopentyl-1-methyl-N-(3-thienylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Log P: 3.6407895
• 摩尔折射率: 96.8686 cm^3
• 极化性: 37.80027 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5707057
• LogD (pH = 7.4): 3.6398115

Provided by Chembridge

• Log P: 2.61
• LOG S: -3.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0