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

• ChemBase编号: 701297
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(nnn1)CCCC(=O)NC1Cc2c(OC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NC1COc2c(C1)cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N6O3/c26-19(20-16-12-15-4-1-2-5-17(15)28-14-16)6-3-7-25-18(21-22-23-25)13-24-8-10-27-11-9-24/h1-2,4-5,16H,3,6-14H2,(H,20,26)
• InChIKey: BGBHGQZGHWUWKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041129
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.26461187
• LogD (pH = 7.4): 0.31222823
• Log P: 0.31287035
• 摩尔折射率: 116.2687 cm^3
• 极化性: 39.77496 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: 1.14
• LOG S: -2.99
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7