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

• ChemBase编号: 430801
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(=C(OCCO1)C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1=C(C)OCCO1)CC
• InChI: InChI=1S/C16H23N3O3/c1-4-19(5-2)15-13(7-6-8-17-15)11-18-16(20)14-12(3)21-9-10-22-14/h6-8H,4-5,9-11H2,1-3H3,(H,18,20)
• InChIKey: ZRLYXJFAAUDPDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18819499
• LogD (pH = 7.4): 0.86528283
• Log P: 0.8899978
• 摩尔折射率: 88.0029 cm^3
• 极化性: 32.459133 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.47
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3