N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 372226
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N4O3/c25-20(22-17-4-5-18-19(13-17)27-12-11-26-18)24-8-2-7-23(9-10-24)15-16-3-1-6-21-14-16/h1,3-6,13-14H,2,7-12,15H2,(H,22,25)
• InChIKey: NAPARAINEAYPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.55486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6569358
• LogD (pH = 7.4): 0.9435984
• Log P: 1.2517753
• 摩尔折射率: 103.7197 cm^3
• 极化性: 39.355213 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.67
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3