1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]-1,4-diazepan-5-one

• ChemBase编号: 587946
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC(=O)NCC1)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)N1CCNC(=O)CC1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C19H26N2O3/c1-2-17(19(23)21-11-9-18(22)20-10-12-21)24-16-8-7-14-5-3-4-6-15(14)13-16/h7-8,13,17H,2-6,9-12H2,1H3,(H,20,22)
• InChIKey: FSDCUZODGNJNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]-1,4-diazepan-5-one
• 别名: 1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.245837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4377127
• LogD (pH = 7.4): 2.4377127
• Log P: 2.4377127
• 摩尔折射率: 92.2554 cm^3
• 极化性: 35.753666 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.36
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4