N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 763580
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: C(=O)(c1cnc(NCc2onc(c2)C)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: Cc1noc(c1)CNc1ccc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H22N4O4/c1-14-9-16(29-24-14)11-23-20-8-7-15(10-22-20)21(26)25(2)12-17-13-27-18-5-3-4-6-19(18)28-17/h3-10,17H,11-13H2,1-2H3,(H,22,23)
• InChIKey: LDRUQKJJQZXUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-{[(3-methylisoxazol-5-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 17.465212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.523383
• LogD (pH = 7.4): 1.6341834
• Log P: 1.6358118
• 摩尔折射率: 108.5204 cm^3
• 极化性: 40.210114 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.34
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6