N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 369060
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=C(OCCO1)C)C(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-15-17(25-13-12-24-15)19(23)21-14-16-8-7-9-20-18(16)22-10-5-3-2-4-6-11-22/h7-9H,2-6,10-14H2,1H3,(H,21,23)
• InChIKey: PTDGSKASVDKMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.602678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.217955
• LogD (pH = 7.4): 1.891477
• Log P: 1.9158853
• 摩尔折射率: 99.8497 cm^3
• 极化性: 37.249374 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.65
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4