3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-4H-chromen-4-one

• ChemBase编号: 790669
• 分子式: C20H21NO3S
• 平均质量: 355.45064
• 单一同位素质量: 355.12421454
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=c1c(coc2c1cccc2)CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H21NO3S/c22-20-16(13-24-19-6-2-1-5-18(19)20)11-21(10-15-7-9-25-14-15)12-17-4-3-8-23-17/h1-2,5-7,9,13-14,17H,3-4,8,10-12H2
• InChIKey: VVHVWZDWQVXZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}chromen-4-one
• 别名: 3-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1090858
• LogD (pH = 7.4): 3.3215508
• Log P: 3.4165106
• 摩尔折射率: 99.1198 cm^3
• 极化性: 38.231697 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.57
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6