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

• ChemBase编号: 690753
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1)N1CCCOCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H25N3O4/c25-21(16-6-7-20(23-14-16)24-10-3-12-26-13-11-24)22-9-8-17-15-27-18-4-1-2-5-19(18)28-17/h1-2,4-7,14,17H,3,8-13,15H2,(H,22,25)
• InChIKey: OSDSXNZLXUUOBR-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-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1,4-oxazepan-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7230496
• LogD (pH = 7.4): 1.8072358
• Log P: 1.8084307
• 摩尔折射率: 106.1402 cm^3
• 极化性: 40.18177 Å^3
• 极化表面积: 72.92 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: 1
• Log P: 2.86
• LOG S: -5.21
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5