N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide

• ChemBase编号: 344378
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1nc2c(n1CCNC(=O)CCC(=O)NC1CCCCCC1)cccc2
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCC1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H27N5O2/c25-18(11-12-19(26)21-15-7-3-1-2-4-8-15)20-13-14-24-17-10-6-5-9-16(17)22-23-24/h5-6,9-10,15H,1-4,7-8,11-14H2,(H,20,25)(H,21,26)
• InChIKey: GBYIYRPMYIXIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-N'-cycloheptylsuccinamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-cycloheptylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.397225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9322523
• LogD (pH = 7.4): 1.9322563
• Log P: 1.9322565
• 摩尔折射率: 109.8951 cm^3
• 极化性: 39.396355 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 2.63
• LOG S: -4.05
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7