N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 595562
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC1Cc3c(OC1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O2/c1-22-12-21-16-9-15(6-7-17(16)22)19(23)20-10-13-8-14-4-2-3-5-18(14)24-11-13/h2-7,9,12-13H,8,10-11H2,1H3,(H,20,23)
• InChIKey: BGIXIQYSDLSMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.654405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.272506
• LogD (pH = 7.4): 2.3449259
• Log P: 2.345956
• 摩尔折射率: 92.3123 cm^3
• 极化性: 36.15104 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.62
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3