2-chloro-N-(2-{[5-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)benzamide

• ChemBase编号: 833321
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN3O3/c20-16-6-2-1-5-15(16)18(24)21-9-10-22-19(25)17-8-7-14(26-17)13-23-11-3-4-12-23/h1-2,5-8H,3-4,9-13H2,(H,21,24)(H,22,25)
• InChIKey: CHDJFSIMDACPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[5-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{[5-(pyrrolidin-1-ylmethyl)furan-2-yl]formamido}ethyl)benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.419412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5172077
• LogD (pH = 7.4): 1.2331722
• Log P: 1.8550861
• 摩尔折射率: 101.2541 cm^3
• 极化性: 38.0738 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 1.21
• LOG S: -2.97
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7