methyl 4-{4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate

• ChemBase编号: 765895
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCOc2c(C1)cccc2OC)C
• InChI: InChI=1S/C24H26N2O5/c1-16-20(25-23(31-16)17-8-10-18(11-9-17)24(27)29-3)15-26-12-5-13-30-22-19(14-26)6-4-7-21(22)28-2/h4,6-11H,5,12-15H2,1-3H3
• InChIKey: WPANQXWTKFZUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate
• 别名: methyl 4-{4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9100556
• LogD (pH = 7.4): 3.3043203
• Log P: 3.4633799
• 摩尔折射率: 127.4999 cm^3
• 极化性: 45.56002 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.76
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4