3-(1,2-oxazinan-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 427486
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N(C(=O)CCN1OCCCC1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCN1CCCCO1
• InChI: InChI=1S/C18H27N3O3/c22-18(8-11-21-10-3-4-13-24-21)20(15-17-7-5-12-23-17)14-16-6-1-2-9-19-16/h1-2,6,9,17H,3-5,7-8,10-15H2
• InChIKey: UBZSYXJUWGVDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(1,2-oxazinan-2-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55304724
• LogD (pH = 7.4): 0.5710645
• Log P: 0.57129914
• 摩尔折射率: 91.0691 cm^3
• 极化性: 36.03731 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.78
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7