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

• ChemBase编号: 319049
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O3/c24-20(15-7-8-19(23-12-15)22-11-14-5-6-14)21-10-9-16-13-25-17-3-1-2-4-18(17)26-16/h1-4,7-8,12,14,16H,5-6,9-11,13H2,(H,21,24)(H,22,23)
• InChIKey: NRRKHUVTOVUPOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.640973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9812567
• LogD (pH = 7.4): 2.1103392
• Log P: 2.112283
• 摩尔折射率: 99.9075 cm^3
• 极化性: 37.634323 Å^3
• 极化表面积: 72.48 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.84
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7