4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole

• ChemBase编号: 654664
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C21H27N3O4/c1-15-6-7-18(19(11-15)26-2)27-14-20-22-17(13-28-20)21(25)24-10-4-9-23-8-3-5-16(23)12-24/h6-7,11,13,16H,3-5,8-10,12,14H2,1-2H3/t16-/m0/s1
• InChIKey: DCRTVXUPIVCLQU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole
• 别名: (9aS)-2-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.342398
• LogD (pH = 7.4): 0.113985814
• Log P: 1.9673423
• 摩尔折射率: 105.3011 cm^3
• 极化性: 40.36978 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.72
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5