1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 512721
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1n(c(c(c1C)CCC(=O)N1Cc2c(OCC1)ccc(c2)CO)C)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-17(14(2)21(3)20-13)5-7-19(24)22-8-9-25-18-6-4-15(12-23)10-16(18)11-22/h4,6,10,23H,5,7-9,11-12H2,1-3H3
• InChIKey: KQTHTWPGJPXELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: {4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0801708
• LogD (pH = 7.4): 1.0826591
• Log P: 1.082691
• 摩尔折射率: 108.1495 cm^3
• 极化性: 36.68072 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.13
• LOG S: -2.67
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4