1-(2-ethoxyethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 662015
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1n[nH]c(c1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C18H23N5O3/c1-4-26-8-7-23-16-6-5-13(10-15(16)19-18(23)25)17(24)22(3)11-14-9-12(2)20-21-14/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: BWZDETWXBUAEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1077604
• LogD (pH = 7.4): 1.1079199
• Log P: 1.107924
• 摩尔折射率: 100.7021 cm^3
• 极化性: 36.541164 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.38
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7