[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl](4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 416693
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: n1c2c([nH]c1CCNC(CC(OC)(C)C)C)ccc(c2C)C
• Canonical SMILES: COC(CC(NCCc1nc2c([nH]1)ccc(c2C)C)C)(C)C
• InChI: InChI=1S/C18H29N3O/c1-12-7-8-15-17(14(12)3)21-16(20-15)9-10-19-13(2)11-18(4,5)22-6/h7-8,13,19H,9-11H2,1-6H3,(H,20,21)
• InChIKey: WKYFJGVTKJKKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl](4-methoxy-4-methylpentan-2-yl)amine
• IUPAC传统名: [2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl](4-methoxy-4-methylpentan-2-yl)amine
• 别名: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-methoxy-4-methylpentan-2-amine

理论计算性质

JChem

• Acid pKa: 13.183596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7329037
• LogD (pH = 7.4): 0.7972535
• Log P: 3.2815857
• 摩尔折射率: 91.71 cm^3
• 极化性: 36.928207 Å^3
• 极化表面积: 49.94 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: 3.18
• LOG S: -3.12
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7