6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]-1,4-diazepan-2-one

• ChemBase编号: 315689
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: N1(C(=O)CN(C(=O)CCCc2sccc2)CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1)CCCc1cccs1
• InChI: InChI=1S/C23H29N3O3S/c27-22(7-1-5-21-6-3-11-30-21)26-15-20(29-17-18-8-9-18)14-25(23(28)16-26)13-19-4-2-10-24-12-19/h2-4,6,10-12,18,20H,1,5,7-9,13-17H2
• InChIKey: YULXSVVAPNVBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-pyridinylmethyl)-4-[4-(2-thienyl)butanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400805
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2281873
• LogD (pH = 7.4): 2.2994502
• Log P: 2.3004596
• 摩尔折射率: 116.0697 cm^3
• 极化性: 45.124107 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.96
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9