1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N,N-dimethylazepan-4-amine

• ChemBase编号: 825607
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(c(C(=O)N3CCC(N(C)C)CCC3)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cc(nc2c1c(C)no2)C1CC1)C
• InChI: InChI=1S/C19H26N4O2/c1-12-17-15(11-16(13-6-7-13)20-18(17)25-21-12)19(24)23-9-4-5-14(8-10-23)22(2)3/h11,13-14H,4-10H2,1-3H3
• InChIKey: FPWUHNAALQPHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N,N-dimethylazepan-4-amine
• 别名: 1-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0456164
• LogD (pH = 7.4): -0.97371507
• Log P: 1.3911566
• 摩尔折射率: 97.1731 cm^3
• 极化性: 37.126923 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.41
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3