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

• ChemBase编号: 417547
• 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)NC[C@@H]1Oc2c(CC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H26N6O3/c26-19(20-13-16-6-5-15-3-1-2-4-17(15)28-16)7-8-25-18(21-22-23-25)14-24-9-11-27-12-10-24/h1-4,16H,5-14H2,(H,20,26)/t16-/m1/s1
• InChIKey: JOSNIAZFPPDOSE-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265524
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.41713503
• LogD (pH = 7.4): 0.46808794
• Log P: 0.4687778
• 摩尔折射率: 116.1147 cm^3
• 极化性: 39.702663 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: 8
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.12
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7