N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 786109
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(nnn1)CCC(=O)NCc1cc2c(OCCC2)cc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H26N6O3/c26-19(20-13-15-3-4-17-16(12-15)2-1-9-28-17)5-6-25-18(21-22-23-25)14-24-7-10-27-11-8-24/h3-4,12H,1-2,5-11,13-14H2,(H,20,26)
• InChIKey: UXFQETVPXRCMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.163491
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.28012022
• LogD (pH = 7.4): 0.33107314
• Log P: 0.331763
• 摩尔折射率: 116.9681 cm^3
• 极化性: 39.69816 Å^3
• 极化表面积: 94.4 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: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.48
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7