N3-cycloheptyl-1-cyclopropyl-N5-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 828405
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1c2c(CCO1)cccc2)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C27H33N3O4/c31-25-22(26(32)28-15-24-21-10-6-5-7-18(21)13-14-34-24)16-30(20-11-12-20)17-23(25)27(33)29-19-8-3-1-2-4-9-19/h5-7,10,16-17,19-20,24H,1-4,8-9,11-15H2,(H,28,32)(H,29,33)
• InChIKey: VQGGWYFUNRFNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-cyclopropyl-N5-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-cyclopropyl-N5-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.736646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.151309
• LogD (pH = 7.4): 3.1513095
• Log P: 3.1513095
• 摩尔折射率: 129.9598 cm^3
• 极化性: 49.846615 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -7.27
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6