(4aR,8aR)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 819540
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C18H25NO3/c1-13-10-17-18(22-9-8-21-17)11-14(13)12-19-6-7-20-16-5-3-2-4-15(16)19/h10-11,15-16H,2-9,12H2,1H3/t15-,16-/m1/s1
• InChIKey: PKWYLFGTEMQHGL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2306827
• LogD (pH = 7.4): 2.8301115
• Log P: 3.137165
• 摩尔折射率: 85.7572 cm^3
• 极化性: 33.73003 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.84
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2