N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 724888
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: CCn1c(CCNC(=O)CN2CCCN(CC2)C)nc2c1cccc2
• InChI: InChI=1S/C19H29N5O/c1-3-24-17-8-5-4-7-16(17)21-18(24)9-10-20-19(25)15-23-12-6-11-22(2)13-14-23/h4-5,7-8H,3,6,9-15H2,1-2H3,(H,20,25)
• InChIKey: ZZWILMZATGXTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.798144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.27199
• LogD (pH = 7.4): -0.37482122
• Log P: 0.8933601
• 摩尔折射率: 100.9019 cm^3
• 极化性: 40.211872 Å^3
• 极化表面积: 53.4 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: 0.9
• LOG S: -2.48
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6