4-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 372884
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCOCC2)CC1)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCN2C)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-22-8-11-25-18-12-13(2-5-17(18)22)19(23)21-16-4-3-15(16)20-14-6-9-24-10-7-14/h2,5,12,14-16,20H,3-4,6-11H2,1H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: BZHJQXOAEMQIMZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: 4-methyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: 4-methyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.39176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2426844
• LogD (pH = 7.4): -1.2598644
• Log P: 0.9485241
• 摩尔折射率: 97.0372 cm^3
• 极化性: 37.11688 Å^3
• 极化表面积: 62.83 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: 0.1
• LOG S: -3.11
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4