N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 380609
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1CCN(c3cc(ncc3)C)CCC1)cc2)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C20H23N5O3/c1-14-12-16(6-7-21-14)24-8-3-9-25(11-10-24)19(26)22-15-4-5-17-18(13-15)28-20(27)23(17)2/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,26)
• InChIKey: XWHRZVZJEQMZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.034604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18882962
• LogD (pH = 7.4): 0.0061180927
• Log P: 1.2591069
• 摩尔折射率: 106.5618 cm^3
• 极化性: 39.426693 Å^3
• 极化表面积: 78.01 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: 1.35
• LOG S: -3.13
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 2