1-(2,4-dimethyl-1,4-diazepan-1-yl)-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 683395
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: N1(C(=O)CCc2cscc2)C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)C(=O)CCc1cscc1
• InChI: InChI=1S/C14H22N2OS/c1-12-10-15(2)7-3-8-16(12)14(17)5-4-13-6-9-18-11-13/h6,9,11-12H,3-5,7-8,10H2,1-2H3
• InChIKey: MYAAIGHAISSUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethyl-1,4-diazepan-1-yl)-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-(2,4-dimethyl-1,4-diazepan-1-yl)-3-(thiophen-3-yl)propan-1-one
• 别名: 2,4-dimethyl-1-[3-(3-thienyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.97778827
• LogD (pH = 7.4): 0.7888371
• Log P: 1.8000686
• 摩尔折射率: 76.0223 cm^3
• 极化性: 29.396671 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.69
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3