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

• ChemBase编号: 860709
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCC2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCOCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O4/c26-22(23-10-7-18-15-28-19-3-1-2-4-20(19)29-18)17-5-6-21(25-14-17)24-13-16-8-11-27-12-9-16/h1-6,14,16,18H,7-13,15H2,(H,23,26)(H,24,25)
• InChIKey: NRWAQPIVTXSYHW-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-[(oxan-4-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(oxan-4-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(tetrahydro-2H-pyran-4-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.640967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6224731
• LogD (pH = 7.4): 1.7515489
• Log P: 1.7534925
• 摩尔折射率: 111.259 cm^3
• 极化性: 42.019154 Å^3
• 极化表面积: 81.71 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: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -5.58
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 7