N-{[1-(methoxymethyl)cyclopentyl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 342115
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H25N3O3/c1-24-13-18(9-4-5-10-18)12-19-16(22)8-11-21-15-7-3-2-6-14(15)20-17(21)23/h2-3,6-7H,4-5,8-13H2,1H3,(H,19,22)(H,20,23)
• InChIKey: YPWITRHQOFDCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.912458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.732209
• LogD (pH = 7.4): 1.7322078
• Log P: 1.7322091
• 摩尔折射率: 92.6816 cm^3
• 极化性: 35.204193 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.39
• LOG S: -2.8
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7