3-{2-[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 667735
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=c1oc2c(n1CCN(Cc1cscc1)CC1CCCO1)cccc2
• InChI: InChI=1S/C19H22N2O3S/c22-19-21(17-5-1-2-6-18(17)24-19)9-8-20(12-15-7-11-25-14-15)13-16-4-3-10-23-16/h1-2,5-7,11,14,16H,3-4,8-10,12-13H2
• InChIKey: VODXBTJSUQUMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6811645
• LogD (pH = 7.4): 2.4440782
• Log P: 3.1378412
• 摩尔折射率: 97.3723 cm^3
• 极化性: 37.78143 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.91
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7