3-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 770094
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1c2c(OCC1=O)cc(C(=O)NC(CN1Cc3c(CC1)cccc3)C)cc2
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)OCC(=O)N2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14(11-24-9-8-15-4-2-3-5-17(15)12-24)22-21(26)16-6-7-18-19(10-16)27-13-20(25)23-18/h2-7,10,14H,8-9,11-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: YPPMCNDTPOLRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.366489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.293974
• LogD (pH = 7.4): 1.4468441
• Log P: 2.0285115
• 摩尔折射率: 105.1603 cm^3
• 极化性: 39.348824 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4