1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 755525
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c24-19(23-10-3-6-17(23)14-22-9-4-8-20-22)15-21-11-12-25-18-7-2-1-5-16(18)13-21/h1-2,4-5,7-9,17H,3,6,10-15H2
• InChIKey: YNYQNTFRVXTOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: 4-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31107676
• LogD (pH = 7.4): 1.3413175
• Log P: 1.3989847
• 摩尔折射率: 106.9987 cm^3
• 极化性: 37.09724 Å^3
• 极化表面积: 50.6 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: 2.16
• LOG S: -3.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4