1-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 400408
• 分子式: C16H16ClN3O4
• 平均质量: 349.76894
• 单一同位素质量: 349.08293369
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H16ClN3O4/c17-12-1-2-13-11(9-12)10-20(7-8-24-13)15(22)4-6-19-5-3-14(21)18-16(19)23/h1-3,5,9H,4,6-8,10H2,(H,18,21,23)
• InChIKey: RKIROUVKHPXFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7230887
• LogD (pH = 7.4): 0.7212509
• Log P: 0.7231122
• 摩尔折射率: 87.1772 cm^3
• 极化性: 33.32762 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.43
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 3