N-(6-chloro-2-methylpyridin-3-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 339238
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: C(=O)(N1CCN(C(=O)C2OCCC2)CCC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(n1)C)NC(=O)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C17H23ClN4O3/c1-12-13(5-6-15(18)19-12)20-17(24)22-8-3-7-21(9-10-22)16(23)14-4-2-11-25-14/h5-6,14H,2-4,7-11H2,1H3,(H,20,24)
• InChIKey: WGRVJKMDZMMFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.291013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64027035
• LogD (pH = 7.4): 0.6402827
• Log P: 0.64028823
• 摩尔折射率: 96.6182 cm^3
• 极化性: 36.249382 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.52
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2