6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 690262
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCC1CC1)C(=O)c1cncs1
• InChI: InChI=1S/C19H22N4O3S/c24-18-11-23(19(25)17-7-21-13-27-17)10-16(26-12-14-3-4-14)9-22(18)8-15-2-1-5-20-6-15/h1-2,5-7,13-14,16H,3-4,8-12H2
• InChIKey: KHGWWHSKTUJCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-pyridinylmethyl)-4-(1,3-thiazol-5-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386957
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23723115
• LogD (pH = 7.4): 0.30849817
• Log P: 0.30950785
• 摩尔折射率: 100.7649 cm^3
• 极化性: 38.58271 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.79
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6