N-ethyl-N-[1-(4-methoxyphenyl)propyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 402384
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1nc2c(n1C)ccc(C(=O)N(C(c1ccc(cc1)OC)CC)CC)c2
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1ccc2c(c1)nnn2C)CC)CC
• InChI: InChI=1S/C20H24N4O2/c1-5-18(14-7-10-16(26-4)11-8-14)24(6-2)20(25)15-9-12-19-17(13-15)21-22-23(19)3/h7-13,18H,5-6H2,1-4H3
• InChIKey: PDJHVYLWEKLSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.585657
• LogD (pH = 7.4): 3.5856578
• Log P: 3.5856578
• 摩尔折射率: 112.9131 cm^3
• 极化性: 39.683765 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.63
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6