3-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)formamido]-N-(3-methylphenyl)propanamide

• ChemBase编号: 728726
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1nc2c(n1C)ccc(C(=O)NCCC(=O)Nc1cc(ccc1)C)c2
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCNC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C18H19N5O2/c1-12-4-3-5-14(10-12)20-17(24)8-9-19-18(25)13-6-7-16-15(11-13)21-22-23(16)2/h3-7,10-11H,8-9H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: SJYLLPHXLMFOHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)formamido]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[(1-methyl-1,2,3-benzotriazol-5-yl)formamido]-N-(3-methylphenyl)propanamide
• 别名: 1-methyl-N-{3-[(3-methylphenyl)amino]-3-oxopropyl}-1H-1,2,3-benzotriazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.00553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.161993
• LogD (pH = 7.4): 2.1619937
• Log P: 2.161994
• 摩尔折射率: 107.3517 cm^3
• 极化性: 36.44509 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.17
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5