N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 478012
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H23N5O3/c1-14-12-16-17(27-11-10-26-16)13-15(14)22-19(25)24-7-3-6-23(8-9-24)18-20-4-2-5-21-18/h2,4-5,12-13H,3,6-11H2,1H3,(H,22,25)
• InChIKey: GXYBBPCBUPDESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.902609
• LogD (pH = 7.4): 1.9047642
• Log P: 1.9047918
• 摩尔折射率: 103.414 cm^3
• 极化性: 38.034607 Å^3
• 极化表面积: 79.82 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.02
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2