3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(2-hydroxypropyl)propanamide

• ChemBase编号: 493009
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCC(O)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCC(O)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C19H30N2O3/c1-3-4-8-17-14-21(11-10-19(23)20-12-15(2)22)13-16-7-5-6-9-18(16)24-17/h5-7,9,15,17,22H,3-4,8,10-14H2,1-2H3,(H,20,23)
• InChIKey: VEDCBRKCRJXAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(2-hydroxypropyl)propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-hydroxypropyl)propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-hydroxypropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.1203985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.614733
• LogD (pH = 7.4): 1.1341009
• Log P: 2.2718837
• 摩尔折射率: 95.4537 cm^3
• 极化性: 37.565483 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6