(1H-1,3-benzodiazol-2-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 702938
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1nc2c([nH]1)cccc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O/c1-15-7-9-16(10-8-15)13-22(11-12-23-2)14-19-20-17-5-3-4-6-18(17)21-19/h3-10H,11-14H2,1-2H3,(H,20,21)
• InChIKey: RZIZEEHVJZWCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: (1H-benzimidazol-2-ylmethyl)(2-methoxyethyl)(4-methylbenzyl)amine

理论计算性质

JChem

• Acid pKa: 11.480124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.884905
• LogD (pH = 7.4): 3.295905
• Log P: 3.4649863
• 摩尔折射率: 93.5355 cm^3
• 极化性: 37.49263 Å^3
• 极化表面积: 41.15 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: 3.72
• LOG S: -3.62
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7