1-cyclopentyl-4-oxo-N-(prop-2-en-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 492823
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCOc2c(C1)cccc2)C1CCCC1
• InChI: InChI=1S/C24H27N3O4/c1-2-11-25-23(29)19-15-27(18-8-4-5-9-18)16-20(22(19)28)24(30)26-12-13-31-21-10-6-3-7-17(21)14-26/h2-3,6-7,10,15-16,18H,1,4-5,8-9,11-14H2,(H,25,29)
• InChIKey: RNFMWZDKVUEACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-N-(prop-2-en-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-cyclopentyl-5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.943786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3696568
• LogD (pH = 7.4): 2.3696573
• Log P: 2.3696573
• 摩尔折射率: 118.0769 cm^3
• 极化性: 44.8751 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.24
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5