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

• ChemBase编号: 836906
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1)N1CCCNCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H26N4O3/c26-21(16-6-7-20(24-14-16)25-12-3-9-22-11-13-25)23-10-8-17-15-27-18-4-1-2-5-19(18)28-17/h1-2,4-7,14,17,22H,3,8-13,15H2,(H,23,26)
• InChIKey: LWWRSIDTSTZSLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6931499
• LogD (pH = 7.4): -0.6505325
• Log P: 1.4910027
• 摩尔折射率: 107.8211 cm^3
• 极化性: 41.000774 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.83
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5