N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

• ChemBase编号: 417719
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCN(CCC2)C)cc1)C
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-15-18(16(2)27-23-15)6-4-9-21-20(26)17-7-8-19(22-14-17)25-11-5-10-24(3)12-13-25/h7-8,14H,4-6,9-13H2,1-3H3,(H,21,26)
• InChIKey: VYWUEBUPLRSBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.613572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2385867
• LogD (pH = 7.4): 0.5269464
• Log P: 1.5926503
• 摩尔折射率: 108.6856 cm^3
• 极化性: 39.88595 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.59
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6