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

• ChemBase编号: 325910
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n(cnn1)CC)CN(C(=O)c1cc2c(N(CCO2)C)cc1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1ccc2c(c1)OCCN2C)C
• InChI: InChI=1S/C16H21N5O2/c1-4-21-11-17-18-15(21)10-20(3)16(22)12-5-6-13-14(9-12)23-8-7-19(13)2/h5-6,9,11H,4,7-8,10H2,1-3H3
• InChIKey: YDHMITWOGHVULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-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): 0.3491664
• LogD (pH = 7.4): 0.34928626
• Log P: 0.3492878
• 摩尔折射率: 90.6085 cm^3
• 极化性: 32.615 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.64
• LOG S: -2.05
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4