N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 705067
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(C(NC(=O)CCc3nccnc3)CC(O1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2NC(=O)CCc1cnccn1)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-19(2)11-16(15-6-5-14(24-3)10-17(15)25-19)22-18(23)7-4-13-12-20-8-9-21-13/h5-6,8-10,12,16H,4,7,11H2,1-3H3,(H,22,23)
• InChIKey: QCPNWFMPVXFWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-3-(pyrazin-2-yl)propanamide
• 别名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-3-pyrazin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.783104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96534693
• LogD (pH = 7.4): 0.9653514
• Log P: 0.96535146
• 摩尔折射率: 93.1105 cm^3
• 极化性: 36.53615 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5