N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide

• ChemBase编号: 346012
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(c1cnc(N2CCCOCC2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H25N3O4/c1-23(14-17-15-27-18-5-2-3-6-19(18)28-17)21(25)16-7-8-20(22-13-16)24-9-4-11-26-12-10-24/h2-3,5-8,13,17H,4,9-12,14-15H2,1H3
• InChIKey: IMVCPKUGSQPZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1,4-oxazepan-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.888798
• LogD (pH = 7.4): 1.9709836
• Log P: 1.972147
• 摩尔折射率: 106.1715 cm^3
• 极化性: 40.18151 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.01
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4