2-(methoxymethyl)-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 643496
• 分子式: C32H41N3O4
• 平均质量: 531.68564
• 单一同位素质量: 531.30970681
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: COCc1c(C(=O)NCC2(CCCCCC2)N2CCOCC2)c(=O)cc(n1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C32H41N3O4/c1-24-20-29(36)30(28(22-38-2)35(24)21-26-12-9-11-25-10-5-6-13-27(25)26)31(37)33-23-32(14-7-3-4-8-15-32)34-16-18-39-19-17-34/h5-6,9-13,20H,3-4,7-8,14-19,21-23H2,1-2H3,(H,33,37)
• InChIKey: KWLWUQZUHNXMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-6-methyl-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.435712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8765614
• LogD (pH = 7.4): 4.2096415
• Log P: 4.3428397
• 摩尔折射率: 157.2986 cm^3
• 极化性: 61.013992 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.25
• LOG S: -5.09
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7