1-(5-aminopentanoyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 650229
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCN(C(=O)CCCCN)CC1CC)Cc1ccccc1
• Canonical SMILES: NCCCCC(=O)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-2-17-15-21(18(23)10-6-7-12-20)13-11-19(24)22(17)14-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15,20H2,1H3
• InChIKey: IRPBIWIUNGEDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-aminopentanoyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-aminopentanoyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
• 别名: 1-(5-aminopentanoyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7044452
• LogD (pH = 7.4): -1.0830498
• Log P: 1.3106277
• 摩尔折射率: 95.6604 cm^3
• 极化性: 37.480026 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7