{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 482302
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-15(9-19-18(20-12)21(2)3)17(24)22-6-7-25-16-5-4-13(11-23)8-14(16)10-22/h4-5,8-9,23H,6-7,10-11H2,1-3H3
• InChIKey: ORWZZQHPTQTKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: (4-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.991078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8928898
• LogD (pH = 7.4): 0.8938429
• Log P: 0.8938551
• 摩尔折射率: 96.4829 cm^3
• 极化性: 35.507256 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.21
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3