5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 774957
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C23H30N2O4/c1-3-19-18(15-24-10-4-5-11-24)14-21(29-19)23(26)25-12-7-13-28-22-17(16-25)8-6-9-20(22)27-2/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3
• InChIKey: MSBGEZNMBDWNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11802756
• LogD (pH = 7.4): 1.8909967
• Log P: 2.6983283
• 摩尔折射率: 113.5135 cm^3
• 极化性: 43.06976 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.22
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5