N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 542390
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc2c(c1)OCCN2C)C)c1ccccn1
• InChI: InChI=1S/C19H23N3O3/c1-21-10-11-25-18-12-14(7-8-16(18)21)19(23)22(2)17(13-24-3)15-6-4-5-9-20-15/h4-9,12,17H,10-11,13H2,1-3H3
• InChIKey: JQGAWSSOYZFACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7909905
• LogD (pH = 7.4): 1.8031814
• Log P: 1.8033392
• 摩尔折射率: 96.5749 cm^3
• 极化性: 36.52807 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.42
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5