3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(dimethyl-1,2-oxazol-4-yl)benzamide

• ChemBase编号: 837370
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(NC(=O)c2cc(CN3C[C@H]4[C@H](CC3)CCCC4)ccc2)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CC[C@H]2[C@H](C1)CCCC2)Nc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O2/c1-15-21(16(2)27-24-15)23-22(26)19-9-5-6-17(12-19)13-25-11-10-18-7-3-4-8-20(18)14-25/h5-6,9,12,18,20H,3-4,7-8,10-11,13-14H2,1-2H3,(H,23,26)/t18-,20-/m0/s1
• InChIKey: KQXSFGFITNBSAS-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(dimethyl-1,2-oxazol-4-yl)benzamide
• IUPAC传统名: 3-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-N-(dimethyl-1,2-oxazol-4-yl)benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-3-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.766946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47705916
• LogD (pH = 7.4): 2.110197
• Log P: 3.5260198
• 摩尔折射率: 109.8794 cm^3
• 极化性: 40.92468 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4