N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 760330
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCC2Cc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5O2/c25-19(16-7-5-14(6-8-16)11-24-13-21-22-23-24)20-10-15-9-17-3-1-2-4-18(17)26-12-15/h1-8,13,15H,9-12H2,(H,20,25)
• InChIKey: HGLQMMQNCOHCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.026519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9399605
• LogD (pH = 7.4): 1.9399608
• Log P: 1.939961
• 摩尔折射率: 110.5943 cm^3
• 极化性: 36.49721 Å^3
• 极化表面积: 81.93 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: 2.35
• LOG S: -3.75
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5