N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 727470
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-15-24-18-7-3-4-8-19(18)25(15)11-10-21(26)23-13-16-12-17-6-5-9-20(27-2)22(17)28-14-16/h3-9,16H,10-14H2,1-2H3,(H,23,26)
• InChIKey: HSAVEHBIXMPWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methyl-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(2-methyl-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.528841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6873167
• LogD (pH = 7.4): 2.345114
• Log P: 2.3687627
• 摩尔折射率: 106.744 cm^3
• 极化性: 42.565567 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 3.2
• LOG S: -4.7
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6