N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(1H-1,2,3,4-tetrazol-5-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 821981
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: n1nc([nH]n1)CNc1ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1nnn[nH]1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H19N7O3/c26-18(12-5-6-16(20-9-12)21-10-17-22-24-25-23-17)19-8-7-13-11-27-14-3-1-2-4-15(14)28-13/h1-6,9,13H,7-8,10-11H2,(H,19,26)(H,20,21)(H,22,23,24,25)
• InChIKey: SRACVZZGTARGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(1H-1,2,3,4-tetrazol-5-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(1H-1,2,3,4-tetrazol-5-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(1H-tetrazol-5-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 4.036891
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.9345878
• LogD (pH = 7.4): -1.2194694
• Log P: -0.77387446
• 摩尔折射率: 104.1657 cm^3
• 极化性: 37.575573 Å^3
• 极化表面积: 126.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.27
• LOG S: -3.06
• 极化表面积: 126.94 Å^2
• 可自由旋转的化学键: 7