N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 566175
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1nc2c(n1CCCNC(=O)C(c1cc(ccc1)C)N(C)C)cccc2
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCCn1nnc2c1cccc2)N(C)C
• InChI: InChI=1S/C20H25N5O/c1-15-8-6-9-16(14-15)19(24(2)3)20(26)21-12-7-13-25-18-11-5-4-10-17(18)22-23-25/h4-6,8-11,14,19H,7,12-13H2,1-3H3,(H,21,26)
• InChIKey: SNCCLQKMUFFDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.520762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9914877
• LogD (pH = 7.4): 2.5665221
• Log P: 2.84813
• 摩尔折射率: 114.3612 cm^3
• 极化性: 40.770706 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.95
• LOG S: -4.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7