N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 338361
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-24-18-13-15(27-2)9-8-14(18)12-19(24)20(26)21-10-5-11-25-17-7-4-3-6-16(17)22-23-25/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,21,26)
• InChIKey: QXVWCCKHBSKLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.941893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4457188
• LogD (pH = 7.4): 2.445723
• Log P: 2.445723
• 摩尔折射率: 114.5275 cm^3
• 极化性: 41.2188 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 2.21
• LOG S: -4.85
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6