(2-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-6-methoxyphenoxy}ethyl)dimethylamine

• ChemBase编号: 650979
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN(C)C)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C20H32N2O3/c1-21(2)11-13-25-20-16(7-6-10-19(20)23-3)15-22-12-14-24-18-9-5-4-8-17(18)22/h6-7,10,17-18H,4-5,8-9,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: OJSOKKVVZNJQIB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-6-methoxyphenoxy}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]-6-methoxyphenoxy}ethyl)dimethylamine
• 别名: (2-{2-methoxy-6-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]phenoxy}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5812365
• LogD (pH = 7.4): 1.3917059
• Log P: 2.813913
• 摩尔折射率: 100.7041 cm^3
• 极化性: 39.748318 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.71
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7