N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 573172
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H21ClN4O3/c20-14-1-2-16-17(10-14)23-18(22-16)3-4-21-19(25)13-9-15(27-12-13)11-24-5-7-26-8-6-24/h1-2,9-10,12H,3-8,11H2,(H,21,25)(H,22,23)
• InChIKey: PXMWNZLKDARKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 11.701924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.272359
• LogD (pH = 7.4): 1.7471061
• Log P: 1.7556603
• 摩尔折射率: 102.3955 cm^3
• 极化性: 40.203182 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.12
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6