N-{2-methoxy-4-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}-3-methylbutanamide

• ChemBase编号: 570295
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(Nc1c(cc(NC(=O)CCN2OCCCC2)cc1)OC)CC(C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C19H29N3O4/c1-14(2)12-19(24)21-16-7-6-15(13-17(16)25-3)20-18(23)8-10-22-9-4-5-11-26-22/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: UVVZQSRSZCEUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}-3-methylbutanamide
• IUPAC传统名: N-{2-methoxy-4-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}-3-methylbutanamide
• 别名: N-(2-methoxy-4-{[3-(1,2-oxazinan-2-yl)propanoyl]amino}phenyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.540627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8699539
• LogD (pH = 7.4): 1.8704828
• Log P: 1.8704926
• 摩尔折射率: 102.6453 cm^3
• 极化性: 38.844196 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.68
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8